4-(4-methyl-2H-thiopyran-6-yl)butanoic acid

C10H14O2S — CID 23434110

IUPAC4-(4-methyl-2H-thiopyran-6-yl)butanoic acid
SMILESCC1=CCSC(CCCC(=O)O)=C1
InChIInChI=1S/C10H14O2S/c1-8-5-6-13-9(7-8)3-2-4-10(11)12/h5,7H,2-4,6H2,1H3,(H,11,12)
InChIKeyQERTWAOJTLZGHY-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.82
Rot. Bonds4

About 4-(4-methyl-2H-thiopyran-6-yl)butanoic acid

4-(4-methyl-2H-thiopyran-6-yl)butanoic acid (PubChem CID 23434110) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 4-(4-methyl-2H-thiopyran-6-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-methyl-2H-thiopyran-6-yl)butanoic acid
PubChem CID23434110
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name4-(4-methyl-2H-thiopyran-6-yl)butanoic acid
SMILESCC1=CCSC(CCCC(=O)O)=C1
InChIInChI=1S/C10H14O2S/c1-8-5-6-13-9(7-8)3-2-4-10(11)12/h5,7H,2-4,6H2,1H3,(H,11,12)
InChIKeyQERTWAOJTLZGHY-UHFFFAOYSA-N
XLogP2.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(4-methyl-2H-thiopyran-6-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-2H-thiopyran-6-yl)butanoic acid?
The IUPAC name of 4-(4-methyl-2H-thiopyran-6-yl)butanoic acid (CID 23434110) is 4-(4-methyl-2H-thiopyran-6-yl)butanoic acid.
What is the SMILES notation for 4-(4-methyl-2H-thiopyran-6-yl)butanoic acid?
The canonical SMILES for 4-(4-methyl-2H-thiopyran-6-yl)butanoic acid is CC1=CCSC(CCCC(=O)O)=C1.
What is the InChIKey of 4-(4-methyl-2H-thiopyran-6-yl)butanoic acid?
The InChIKey is QERTWAOJTLZGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-8-5-6-13-9(7-8)3-2-4-10(11)12/h5,7H,2-4,6H2,1H3,(H,11,12).
What are the key properties of 4-(4-methyl-2H-thiopyran-6-yl)butanoic acid?
4-(4-methyl-2H-thiopyran-6-yl)butanoic acid has a molecular weight of 198.29 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-2H-thiopyran-6-yl)butanoic acid is sourced from PubChem (CID 23434110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).