6-methyl-3-sulfanylthiane-2-carboxylic acid

C7H12O2S2 — CID 139880191

IUPAC6-methyl-3-sulfanylthiane-2-carboxylic acid
SMILESCC1CCC(S)C(C(=O)O)S1
InChIInChI=1S/C7H12O2S2/c1-4-2-3-5(10)6(11-4)7(8)9/h4-6,10H,2-3H2,1H3,(H,8,9)
InChIKeyQGVYBQYWUBUMLZ-UHFFFAOYSA-N
MW192.30 g/mol
LogP1.65
Rot. Bonds1

About 6-methyl-3-sulfanylthiane-2-carboxylic acid

6-methyl-3-sulfanylthiane-2-carboxylic acid (PubChem CID 139880191) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is 6-methyl-3-sulfanylthiane-2-carboxylic acid.

Molecular Properties

Compound Name6-methyl-3-sulfanylthiane-2-carboxylic acid
PubChem CID139880191
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC Name6-methyl-3-sulfanylthiane-2-carboxylic acid
SMILESCC1CCC(S)C(C(=O)O)S1
InChIInChI=1S/C7H12O2S2/c1-4-2-3-5(10)6(11-4)7(8)9/h4-6,10H,2-3H2,1H3,(H,8,9)
InChIKeyQGVYBQYWUBUMLZ-UHFFFAOYSA-N
XLogP1.65
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-methylthiirane-2-carboxylic acid
CID 55302886
3-sulfanylthiane-4-carboxylic acid
CID 139880190
(2R,3S)-3-hydroxythiolane-2-carboxylic acid
CID 93488633
5-methyl-3-oxothiolane-2-carboxylic acid;yttrium
CID 59475903
3-hydroxy-4-methylcyclohexane-1-carboxylic acid
CID 13413129
2-methyl-5-propan-2-ylidenecyclohexane-1-carboxylic acid
CID 69136768
(1S,2R)-2-methoxycyclohex-3-ene-1-carboxylic acid
CID 45084870
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
(1S)-2-methylcyclohexane-1-carboxylic acid
CID 89206969
3-(methylamino)thiirane-2-carboxylic acid
CID 176706906
3-acetyloxythiolane-2-carboxylic acid
CID 18952938
2-(2,6-dimethylthiomorpholin-4-yl)cyclobutane-1-carboxylic acid
CID 80997480

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-sulfanylthiane-2-carboxylic acid?
The IUPAC name of 6-methyl-3-sulfanylthiane-2-carboxylic acid (CID 139880191) is 6-methyl-3-sulfanylthiane-2-carboxylic acid.
What is the SMILES notation for 6-methyl-3-sulfanylthiane-2-carboxylic acid?
The canonical SMILES for 6-methyl-3-sulfanylthiane-2-carboxylic acid is CC1CCC(S)C(C(=O)O)S1.
What is the InChIKey of 6-methyl-3-sulfanylthiane-2-carboxylic acid?
The InChIKey is QGVYBQYWUBUMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S2/c1-4-2-3-5(10)6(11-4)7(8)9/h4-6,10H,2-3H2,1H3,(H,8,9).
What are the key properties of 6-methyl-3-sulfanylthiane-2-carboxylic acid?
6-methyl-3-sulfanylthiane-2-carboxylic acid has a molecular weight of 192.30 g/mol, XLogP of 1.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-sulfanylthiane-2-carboxylic acid is sourced from PubChem (CID 139880191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).