5-(methylsulfanylmethyl)thiolane-3-carboxylic acid

C7H12O2S2 — CID 19096308

IUPAC5-(methylsulfanylmethyl)thiolane-3-carboxylic acid
SMILESCSCC1CC(C(=O)O)CS1
InChIInChI=1S/C7H12O2S2/c1-10-4-6-2-5(3-11-6)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)
InChIKeyWZADOQXWDKRLIN-UHFFFAOYSA-N
MW192.30 g/mol
LogP1.56
Rot. Bonds3

About 5-(methylsulfanylmethyl)thiolane-3-carboxylic acid

5-(methylsulfanylmethyl)thiolane-3-carboxylic acid (PubChem CID 19096308) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is 5-(methylsulfanylmethyl)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name5-(methylsulfanylmethyl)thiolane-3-carboxylic acid
PubChem CID19096308
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC Name5-(methylsulfanylmethyl)thiolane-3-carboxylic acid
SMILESCSCC1CC(C(=O)O)CS1
InChIInChI=1S/C7H12O2S2/c1-10-4-6-2-5(3-11-6)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)
InChIKeyWZADOQXWDKRLIN-UHFFFAOYSA-N
XLogP1.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(methylsulfanylmethyl)thiolane-3-carboxylic acid?
The IUPAC name of 5-(methylsulfanylmethyl)thiolane-3-carboxylic acid (CID 19096308) is 5-(methylsulfanylmethyl)thiolane-3-carboxylic acid.
What is the SMILES notation for 5-(methylsulfanylmethyl)thiolane-3-carboxylic acid?
The canonical SMILES for 5-(methylsulfanylmethyl)thiolane-3-carboxylic acid is CSCC1CC(C(=O)O)CS1.
What is the InChIKey of 5-(methylsulfanylmethyl)thiolane-3-carboxylic acid?
The InChIKey is WZADOQXWDKRLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S2/c1-10-4-6-2-5(3-11-6)7(8)9/h5-6H,2-4H2,1H3,(H,8,9).
What are the key properties of 5-(methylsulfanylmethyl)thiolane-3-carboxylic acid?
5-(methylsulfanylmethyl)thiolane-3-carboxylic acid has a molecular weight of 192.30 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylsulfanylmethyl)thiolane-3-carboxylic acid is sourced from PubChem (CID 19096308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).