2-methylthiolane-3,4-dicarboxylic acid

C7H10O4S — CID 83847120

IUPAC2-methylthiolane-3,4-dicarboxylic acid
SMILESCC1SCC(C(=O)O)C1C(=O)O
InChIInChI=1S/C7H10O4S/c1-3-5(7(10)11)4(2-12-3)6(8)9/h3-5H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeyVFAKMTYELRSHLP-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.52
Rot. Bonds2

About 2-methylthiolane-3,4-dicarboxylic acid

2-methylthiolane-3,4-dicarboxylic acid (PubChem CID 83847120) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is 2-methylthiolane-3,4-dicarboxylic acid.

Molecular Properties

Compound Name2-methylthiolane-3,4-dicarboxylic acid
PubChem CID83847120
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Name2-methylthiolane-3,4-dicarboxylic acid
SMILESCC1SCC(C(=O)O)C1C(=O)O
InChIInChI=1S/C7H10O4S/c1-3-5(7(10)11)4(2-12-3)6(8)9/h3-5H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeyVFAKMTYELRSHLP-UHFFFAOYSA-N
XLogP0.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-Fluorothiolan-3-yl)propanoic acid
CID 105437513
4-(2-Fluoroethyl)thiolane-3-carboxylic acid
CID 115015159
2-Fluoro-2-(4-methylthiolan-3-yl)acetic acid
CID 130826307
2-(5-Methyl-2-oxothiolan-3-yl)acetic acid
CID 13802250
4-Methoxycarbonylthiolane-3-carboxylic acid
CID 13814309
(Tetrahydrothiophen-3-yl)acetic acid
CID 14962808
4-(2-Methylpentoxycarbonyl)thiolane-3-carboxylic acid
CID 18952885
4-(3-Methylpentoxycarbonyl)thiolane-3-carboxylic acid
CID 18952987
5-(Methylsulfanylmethyl)thiolane-3-carboxylic acid
CID 19096308
4-Methyl-5-(sulfanylmethyl)thiolane-3-carboxylic acid
CID 19096345
2-(4-Oxothiolan-3-yl)acetic acid
CID 20387789
5,5-Dimethylthiolane-3-carboxylic acid
CID 20649070

Frequently Asked Questions

What is the IUPAC name of 2-methylthiolane-3,4-dicarboxylic acid?
The IUPAC name of 2-methylthiolane-3,4-dicarboxylic acid (CID 83847120) is 2-methylthiolane-3,4-dicarboxylic acid.
What is the SMILES notation for 2-methylthiolane-3,4-dicarboxylic acid?
The canonical SMILES for 2-methylthiolane-3,4-dicarboxylic acid is CC1SCC(C(=O)O)C1C(=O)O.
What is the InChIKey of 2-methylthiolane-3,4-dicarboxylic acid?
The InChIKey is VFAKMTYELRSHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c1-3-5(7(10)11)4(2-12-3)6(8)9/h3-5H,2H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 2-methylthiolane-3,4-dicarboxylic acid?
2-methylthiolane-3,4-dicarboxylic acid has a molecular weight of 190.22 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylthiolane-3,4-dicarboxylic acid is sourced from PubChem (CID 83847120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).