(3S)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydrothiophene 1,1-dioxide

C7H9N3O2S2 — CID 1204324

IUPAC(3S)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydrothiophene 1,1-dioxide
SMILESCc1nc(S[C@H]2C=CS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C7H9N3O2S2/c1-5-8-7(10-9-5)13-6-2-3-14(11,12)4-6/h2-3,6H,4H2,1H3,(H,8,9,10)/t6-/m0/s1
InChIKeyYIFFDXRDUAOVIK-LURJTMIESA-N
MW231.30 g/mol
LogP0.52
Rot. Bonds2

About (3S)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydrothiophene 1,1-dioxide

(3S)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydrothiophene 1,1-dioxide (PubChem CID 1204324) has the molecular formula C7H9N3O2S2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (3S)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydrothiophene 1,1-dioxide
PubChem CID1204324
Molecular FormulaC7H9N3O2S2
Molecular Weight231.30 g/mol
Exact Mass231.01
IUPAC Name(3S)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydrothiophene 1,1-dioxide
SMILESCc1nc(S[C@H]2C=CS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C7H9N3O2S2/c1-5-8-7(10-9-5)13-6-2-3-14(11,12)4-6/h2-3,6H,4H2,1H3,(H,8,9,10)/t6-/m0/s1
InChIKeyYIFFDXRDUAOVIK-LURJTMIESA-N
XLogP0.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydrothiophene 1,1-dioxide?
The IUPAC name of (3S)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydrothiophene 1,1-dioxide (CID 1204324) is (3S)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for (3S)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydrothiophene 1,1-dioxide?
The canonical SMILES for (3S)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydrothiophene 1,1-dioxide is Cc1nc(S[C@H]2C=CS(=O)(=O)C2)n[nH]1.
What is the InChIKey of (3S)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydrothiophene 1,1-dioxide?
The InChIKey is YIFFDXRDUAOVIK-LURJTMIESA-N. The full InChI is InChI=1S/C7H9N3O2S2/c1-5-8-7(10-9-5)13-6-2-3-14(11,12)4-6/h2-3,6H,4H2,1H3,(H,8,9,10)/t6-/m0/s1.
What are the key properties of (3S)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydrothiophene 1,1-dioxide?
(3S)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydrothiophene 1,1-dioxide has a molecular weight of 231.30 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 1204324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).