4-methyl-5-(sulfanylmethyl)thiolane-3-carboxylic acid

C7H12O2S2 — CID 19096345

IUPAC4-methyl-5-(sulfanylmethyl)thiolane-3-carboxylic acid
SMILESCC1C(CS)SCC1C(=O)O
InChIInChI=1S/C7H12O2S2/c1-4-5(7(8)9)3-11-6(4)2-10/h4-6,10H,2-3H2,1H3,(H,8,9)
InChIKeyYUGVAIKDYRRSNL-UHFFFAOYSA-N
MW192.30 g/mol
LogP1.37
Rot. Bonds2

About 4-methyl-5-(sulfanylmethyl)thiolane-3-carboxylic acid

4-methyl-5-(sulfanylmethyl)thiolane-3-carboxylic acid (PubChem CID 19096345) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is 4-methyl-5-(sulfanylmethyl)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-5-(sulfanylmethyl)thiolane-3-carboxylic acid
PubChem CID19096345
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC Name4-methyl-5-(sulfanylmethyl)thiolane-3-carboxylic acid
SMILESCC1C(CS)SCC1C(=O)O
InChIInChI=1S/C7H12O2S2/c1-4-5(7(8)9)3-11-6(4)2-10/h4-6,10H,2-3H2,1H3,(H,8,9)
InChIKeyYUGVAIKDYRRSNL-UHFFFAOYSA-N
XLogP1.37
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(sulfanylmethyl)thiolane-3-carboxylic acid?
The IUPAC name of 4-methyl-5-(sulfanylmethyl)thiolane-3-carboxylic acid (CID 19096345) is 4-methyl-5-(sulfanylmethyl)thiolane-3-carboxylic acid.
What is the SMILES notation for 4-methyl-5-(sulfanylmethyl)thiolane-3-carboxylic acid?
The canonical SMILES for 4-methyl-5-(sulfanylmethyl)thiolane-3-carboxylic acid is CC1C(CS)SCC1C(=O)O.
What is the InChIKey of 4-methyl-5-(sulfanylmethyl)thiolane-3-carboxylic acid?
The InChIKey is YUGVAIKDYRRSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S2/c1-4-5(7(8)9)3-11-6(4)2-10/h4-6,10H,2-3H2,1H3,(H,8,9).
What are the key properties of 4-methyl-5-(sulfanylmethyl)thiolane-3-carboxylic acid?
4-methyl-5-(sulfanylmethyl)thiolane-3-carboxylic acid has a molecular weight of 192.30 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(sulfanylmethyl)thiolane-3-carboxylic acid is sourced from PubChem (CID 19096345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).