An efficient and noninvasive method of sensing lung cancer at an early stage is through detecting its biomarkers in the patient's exhaled breath. Acetone (C 3 H 6 O), benzene (C 6 H 6 ), and isoprene (C 5 H 8 ) emerged as crucial biomarkers, which were significantly elevated in lung cancer patients. Here, we investigated the adsorption behaviors of the three gas molecules on pristine and transition metal (TM)-doped (Au and Pd) SnS 2 monolayers using the density functional theory (DFT) method. Our findings indicate that both Au-and Pd-doped SnS 2 display higher adsorption energies (−0.53 to −1.313 eV) than that of the pure SnS 2 monolayer (0.031 to 0.066 eV). Specifically, Pd−SnS 2 exhibits smaller adsorption energy compared to that of Au−SnS 2 when capturing C 3 H 6 O, C 6 H 6 , and C 5 H 8 . The estimated recovery times for Pd−SnS 2 (8.016 × 10 −4 to 16.02 s) are shorter compared to those of Au−SnS 2 (1.11 to 1.14 × 10 10 s), indicating the superior capability of Pd−SnS 2 over Au−SnS 2 as a reversible sensor. Afterward, calculations of band structure, projected density of states (PDOS), and charge transfer were performed, which further substantiates the more promising potentials for Pd-doped SnS 2 monolayer as gas sensors over the others. Overall, our results suggest that Pd−SnS 2 is a better candidate for C 3 H 6 O, C 6 H 6 , and C 5 H 8 detection over Au−SnS 2 and pristine SnS 2 .