3-(2-oxo-2-thiophen-2-ylethyl)sulfanylpropanoic acid

C9H10O3S2 — CID 71162297

IUPAC3-(2-oxo-2-thiophen-2-ylethyl)sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)c1cccs1
InChIInChI=1S/C9H10O3S2/c10-7(8-2-1-4-14-8)6-13-5-3-9(11)12/h1-2,4H,3,5-6H2,(H,11,12)
InChIKeyBJHXYKFBVNCUPK-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.14
Rot. Bonds6

About 3-(2-oxo-2-thiophen-2-ylethyl)sulfanylpropanoic acid

3-(2-oxo-2-thiophen-2-ylethyl)sulfanylpropanoic acid (PubChem CID 71162297) has the molecular formula C9H10O3S2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-(2-oxo-2-thiophen-2-ylethyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(2-oxo-2-thiophen-2-ylethyl)sulfanylpropanoic acid
PubChem CID71162297
Molecular FormulaC9H10O3S2
Molecular Weight230.31 g/mol
Exact Mass230.01
IUPAC Name3-(2-oxo-2-thiophen-2-ylethyl)sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)c1cccs1
InChIInChI=1S/C9H10O3S2/c10-7(8-2-1-4-14-8)6-13-5-3-9(11)12/h1-2,4H,3,5-6H2,(H,11,12)
InChIKeyBJHXYKFBVNCUPK-UHFFFAOYSA-N
XLogP2.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethylsulfanyl)-1-thiophen-2-ylethanone
CID 43801592
2-phenylsulfanyl-1-thiophen-2-ylethanone
CID 11042682
2-(2-methylbutylsulfanyl)-1-thiophen-2-ylethanone
CID 107752740
CID 134847075
CID 134847075
4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one
CID 107752475
3-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylbutanoic acid
CID 82182801
2-[[5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 2414449
1-thiophen-2-ylpropan-1-one
CID 26179
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
2,4-dioxo-4-thiophen-2-ylbutanoic acid
CID 2771674
(2R)-2-amino-4-oxo-4-thiophen-2-ylbutanoic acid
CID 908362
3-(thiophene-2-carbonyloxy)propanoic acid
CID 138555972

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-2-thiophen-2-ylethyl)sulfanylpropanoic acid?
The IUPAC name of 3-(2-oxo-2-thiophen-2-ylethyl)sulfanylpropanoic acid (CID 71162297) is 3-(2-oxo-2-thiophen-2-ylethyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(2-oxo-2-thiophen-2-ylethyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(2-oxo-2-thiophen-2-ylethyl)sulfanylpropanoic acid is O=C(O)CCSCC(=O)c1cccs1.
What is the InChIKey of 3-(2-oxo-2-thiophen-2-ylethyl)sulfanylpropanoic acid?
The InChIKey is BJHXYKFBVNCUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S2/c10-7(8-2-1-4-14-8)6-13-5-3-9(11)12/h1-2,4H,3,5-6H2,(H,11,12).
What are the key properties of 3-(2-oxo-2-thiophen-2-ylethyl)sulfanylpropanoic acid?
3-(2-oxo-2-thiophen-2-ylethyl)sulfanylpropanoic acid has a molecular weight of 230.31 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-2-thiophen-2-ylethyl)sulfanylpropanoic acid is sourced from PubChem (CID 71162297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).