2-(thian-4-yl)butanoic acid

C9H16O2S — CID 22633943

IUPAC2-(thian-4-yl)butanoic acid
SMILESCCC(C(=O)O)C1CCSCC1
InChIInChI=1S/C9H16O2S/c1-2-8(9(10)11)7-3-5-12-6-4-7/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyVMSFREQCFNMBKB-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.24
Rot. Bonds3

About 2-(thian-4-yl)butanoic acid

2-(thian-4-yl)butanoic acid (PubChem CID 22633943) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 2-(thian-4-yl)butanoic acid.

Molecular Properties

Compound Name2-(thian-4-yl)butanoic acid
PubChem CID22633943
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name2-(thian-4-yl)butanoic acid
SMILESCCC(C(=O)O)C1CCSCC1
InChIInChI=1S/C9H16O2S/c1-2-8(9(10)11)7-3-5-12-6-4-7/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyVMSFREQCFNMBKB-UHFFFAOYSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(thian-4-yl)butanoic acid?
The IUPAC name of 2-(thian-4-yl)butanoic acid (CID 22633943) is 2-(thian-4-yl)butanoic acid.
What is the SMILES notation for 2-(thian-4-yl)butanoic acid?
The canonical SMILES for 2-(thian-4-yl)butanoic acid is CCC(C(=O)O)C1CCSCC1.
What is the InChIKey of 2-(thian-4-yl)butanoic acid?
The InChIKey is VMSFREQCFNMBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-2-8(9(10)11)7-3-5-12-6-4-7/h7-8H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-(thian-4-yl)butanoic acid?
2-(thian-4-yl)butanoic acid has a molecular weight of 188.29 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-4-yl)butanoic acid is sourced from PubChem (CID 22633943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).