3-(2-ethenylpenta-2,4-dienylsulfanyl)propanoic acid

C10H14O2S — CID 123311297

IUPAC3-(2-ethenylpenta-2,4-dienylsulfanyl)propanoic acid
SMILESC=CC=C(C=C)CSCCC(=O)O
InChIInChI=1S/C10H14O2S/c1-3-5-9(4-2)8-13-7-6-10(11)12/h3-5H,1-2,6-8H2,(H,11,12)
InChIKeyNOAFXFUQQLNODS-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.49
Rot. Bonds7

About 3-(2-ethenylpenta-2,4-dienylsulfanyl)propanoic acid

3-(2-ethenylpenta-2,4-dienylsulfanyl)propanoic acid (PubChem CID 123311297) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-(2-ethenylpenta-2,4-dienylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(2-ethenylpenta-2,4-dienylsulfanyl)propanoic acid
PubChem CID123311297
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name3-(2-ethenylpenta-2,4-dienylsulfanyl)propanoic acid
SMILESC=CC=C(C=C)CSCCC(=O)O
InChIInChI=1S/C10H14O2S/c1-3-5-9(4-2)8-13-7-6-10(11)12/h3-5H,1-2,6-8H2,(H,11,12)
InChIKeyNOAFXFUQQLNODS-UHFFFAOYSA-N
XLogP2.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6Z)-6-ethenylnona-6,8-dienoic acid;formic acid
CID 176918699
2-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanyl-N-methylacetamide
CID 142133162
aminomethanone;(4Z)-4-ethenylhepta-4,6-dienoic acid;fermium
CID 165115773
2-amino-4-[(5Z)-5-ethenylocta-5,7-dienyl]sulfanylbutanoic acid
CID 170770358
3-(2-oxopropylsulfanyl)propanoic acid
CID 12024482
(4Z)-4-ethenylhepta-4,6-dienoyl chloride
CID 143083142
sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552
3-(hydroxymethylsulfanyl)propanoic acid
CID 54452480
[(3Z)-3-ethenylhexa-3,5-dienyl]carbamic acid;yttrium
CID 154661209
N'-benzyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine
CID 144976990
3-(3-methyl-2-oxobutyl)sulfanylpropanoic acid
CID 89326482
3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid
CID 174828911

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethenylpenta-2,4-dienylsulfanyl)propanoic acid?
The IUPAC name of 3-(2-ethenylpenta-2,4-dienylsulfanyl)propanoic acid (CID 123311297) is 3-(2-ethenylpenta-2,4-dienylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(2-ethenylpenta-2,4-dienylsulfanyl)propanoic acid?
The canonical SMILES for 3-(2-ethenylpenta-2,4-dienylsulfanyl)propanoic acid is C=CC=C(C=C)CSCCC(=O)O.
What is the InChIKey of 3-(2-ethenylpenta-2,4-dienylsulfanyl)propanoic acid?
The InChIKey is NOAFXFUQQLNODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-3-5-9(4-2)8-13-7-6-10(11)12/h3-5H,1-2,6-8H2,(H,11,12).
What are the key properties of 3-(2-ethenylpenta-2,4-dienylsulfanyl)propanoic acid?
3-(2-ethenylpenta-2,4-dienylsulfanyl)propanoic acid has a molecular weight of 198.29 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethenylpenta-2,4-dienylsulfanyl)propanoic acid is sourced from PubChem (CID 123311297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).