2-sulfanyl-3-thiophen-3-ylbutanoic acid

C8H10O2S2 — CID 174552094

IUPAC2-sulfanyl-3-thiophen-3-ylbutanoic acid
SMILESCC(c1ccsc1)C(S)C(=O)O
InChIInChI=1S/C8H10O2S2/c1-5(7(11)8(9)10)6-2-3-12-4-6/h2-5,7,11H,1H3,(H,9,10)
InChIKeyRDOIJYLQNHBBCX-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.23
Rot. Bonds3

About 2-sulfanyl-3-thiophen-3-ylbutanoic acid

2-sulfanyl-3-thiophen-3-ylbutanoic acid (PubChem CID 174552094) has the molecular formula C8H10O2S2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 2-sulfanyl-3-thiophen-3-ylbutanoic acid.

Molecular Properties

Compound Name2-sulfanyl-3-thiophen-3-ylbutanoic acid
PubChem CID174552094
Molecular FormulaC8H10O2S2
Molecular Weight202.30 g/mol
Exact Mass202.01
IUPAC Name2-sulfanyl-3-thiophen-3-ylbutanoic acid
SMILESCC(c1ccsc1)C(S)C(=O)O
InChIInChI=1S/C8H10O2S2/c1-5(7(11)8(9)10)6-2-3-12-4-6/h2-5,7,11H,1H3,(H,9,10)
InChIKeyRDOIJYLQNHBBCX-UHFFFAOYSA-N
XLogP2.23
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-thiophen-3-ylpropanoic acid;hydrochloride
CID 67842901
2,4-di(thiophen-3-yl)pentan-3-one
CID 67673002
(2R)-2-bromo-2-thiophen-3-ylacetic acid
CID 124578230
(3R)-3-thiophen-3-ylbutan-2-one
CID 90139651
methyl (2R)-2-methyl-3-sulfanyl-3-thiophen-3-ylpropanoate
CID 59948768
4-phenyl-3-thiophen-3-ylpentan-2-one
CID 174672241
(1S)-1-thiophen-3-ylethanol
CID 11297979
1-thiophen-3-ylethanol
CID 12744375
2-[ethyl(1-thiophen-3-ylethyl)amino]acetic acid
CID 65062970
2-chloro-N-(1-thiophen-3-ylethyl)acetamide
CID 62842251
3-amino-2,3-di(thiophen-3-yl)propanoic acid
CID 170871482
1-thiophen-3-ylethyl acetate
CID 59753762

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-3-thiophen-3-ylbutanoic acid?
The IUPAC name of 2-sulfanyl-3-thiophen-3-ylbutanoic acid (CID 174552094) is 2-sulfanyl-3-thiophen-3-ylbutanoic acid.
What is the SMILES notation for 2-sulfanyl-3-thiophen-3-ylbutanoic acid?
The canonical SMILES for 2-sulfanyl-3-thiophen-3-ylbutanoic acid is CC(c1ccsc1)C(S)C(=O)O.
What is the InChIKey of 2-sulfanyl-3-thiophen-3-ylbutanoic acid?
The InChIKey is RDOIJYLQNHBBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S2/c1-5(7(11)8(9)10)6-2-3-12-4-6/h2-5,7,11H,1H3,(H,9,10).
What are the key properties of 2-sulfanyl-3-thiophen-3-ylbutanoic acid?
2-sulfanyl-3-thiophen-3-ylbutanoic acid has a molecular weight of 202.30 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-3-thiophen-3-ylbutanoic acid is sourced from PubChem (CID 174552094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).