(3R)-3-[[4-methyl-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide

C14H23N3O3S2 — CID 9379758

IUPAC(3R)-3-[[4-methyl-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
SMILESCn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SC[C@@H]1CCCCO1
InChIInChI=1S/C14H23N3O3S2/c1-17-13(8-11-5-7-22(18,19)10-11)15-16-14(17)21-9-12-4-2-3-6-20-12/h11-12H,2-10H2,1H3/t11-,12-/m0/s1
InChIKeyGGGHMUCMRZTCST-RYUDHWBXSA-N
MW345.49 g/mol
LogP1.45
Rot. Bonds5

About (3R)-3-[[4-methyl-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide

(3R)-3-[[4-methyl-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide (PubChem CID 9379758) has the molecular formula C14H23N3O3S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (3R)-3-[[4-methyl-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[[4-methyl-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
PubChem CID9379758
Molecular FormulaC14H23N3O3S2
Molecular Weight345.49 g/mol
Exact Mass345.12
IUPAC Name(3R)-3-[[4-methyl-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
SMILESCn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SC[C@@H]1CCCCO1
InChIInChI=1S/C14H23N3O3S2/c1-17-13(8-11-5-7-22(18,19)10-11)15-16-14(17)21-9-12-4-2-3-6-20-12/h11-12H,2-10H2,1H3/t11-,12-/m0/s1
InChIKeyGGGHMUCMRZTCST-RYUDHWBXSA-N
XLogP1.45
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[[4-methyl-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide with MolForge

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Related Compounds

1-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 9379706
2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylethanamine
CID 9379709
N-methyl-1-[4-methyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154905245
3-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 51237041
(2S)-3-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
CID 9379807
(3R)-3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 52515594
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9379717
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9379718
(2S)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9379788
(3S)-3-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 52515585
(3S)-3-[[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 9379777
1-[5-[[(3R)-1,1-dioxothian-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 126452824

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-methyl-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of (3R)-3-[[4-methyl-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide (CID 9379758) is (3R)-3-[[4-methyl-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[[4-methyl-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-[[4-methyl-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide is Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SC[C@@H]1CCCCO1.
What is the InChIKey of (3R)-3-[[4-methyl-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is GGGHMUCMRZTCST-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H23N3O3S2/c1-17-13(8-11-5-7-22(18,19)10-11)15-16-14(17)21-9-12-4-2-3-6-20-12/h11-12H,2-10H2,1H3/t11-,12-/m0/s1.
What are the key properties of (3R)-3-[[4-methyl-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
(3R)-3-[[4-methyl-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 345.49 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-methyl-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 9379758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).