[(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C13H15N3O5S2 — CID 8889184

IUPAC[(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCn1c(SCC(=O)O[C@H]2CCS(=O)(=O)C2)nnc1-c1ccco1
InChIInChI=1S/C13H15N3O5S2/c1-16-12(10-3-2-5-20-10)14-15-13(16)22-7-11(17)21-9-4-6-23(18,19)8-9/h2-3,5,9H,4,6-8H2,1H3/t9-/m0/s1
InChIKeyMLCNQGHDYSEHSM-VIFPVBQESA-N
MW357.41 g/mol
LogP0.90
Rot. Bonds5

About [(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

[(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 8889184) has the molecular formula C13H15N3O5S2 and a molecular weight of 357.41 g/mol. Its IUPAC name is [(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID8889184
Molecular FormulaC13H15N3O5S2
Molecular Weight357.41 g/mol
Exact Mass357.05
IUPAC Name[(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCn1c(SCC(=O)O[C@H]2CCS(=O)(=O)C2)nnc1-c1ccco1
InChIInChI=1S/C13H15N3O5S2/c1-16-12(10-3-2-5-20-10)14-15-13(16)22-7-11(17)21-9-4-6-23(18,19)8-9/h2-3,5,9H,4,6-8H2,1H3/t9-/m0/s1
InChIKeyMLCNQGHDYSEHSM-VIFPVBQESA-N
XLogP0.90
TPSA104.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7416630
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 8889335
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 40804821
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 857600
N-benzyl-N-(1-cyclopropylethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51215753
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6601326
1-(2,4-dimethylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7816537
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11903440
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1165905
methyl 4-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
CID 9343017
N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2701619
N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9343145

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of [(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 8889184) is [(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for [(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for [(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is Cn1c(SCC(=O)O[C@H]2CCS(=O)(=O)C2)nnc1-c1ccco1.
What is the InChIKey of [(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is MLCNQGHDYSEHSM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15N3O5S2/c1-16-12(10-3-2-5-20-10)14-15-13(16)22-7-11(17)21-9-4-6-23(18,19)8-9/h2-3,5,9H,4,6-8H2,1H3/t9-/m0/s1.
What are the key properties of [(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
[(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 357.41 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 8889184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).