2-methylidene-3-phenylsulfanylpentanoic acid

C12H14O2S — CID 175127890

IUPAC2-methylidene-3-phenylsulfanylpentanoic acid
SMILESC=C(C(=O)O)C(CC)Sc1ccccc1
InChIInChI=1S/C12H14O2S/c1-3-11(9(2)12(13)14)15-10-7-5-4-6-8-10/h4-8,11H,2-3H2,1H3,(H,13,14)
InChIKeyDHLTVIMOLOWCKA-UHFFFAOYSA-N
MW222.31 g/mol
LogP3.20
Rot. Bonds5

About 2-methylidene-3-phenylsulfanylpentanoic acid

2-methylidene-3-phenylsulfanylpentanoic acid (PubChem CID 175127890) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-methylidene-3-phenylsulfanylpentanoic acid.

Molecular Properties

Compound Name2-methylidene-3-phenylsulfanylpentanoic acid
PubChem CID175127890
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name2-methylidene-3-phenylsulfanylpentanoic acid
SMILESC=C(C(=O)O)C(CC)Sc1ccccc1
InChIInChI=1S/C12H14O2S/c1-3-11(9(2)12(13)14)15-10-7-5-4-6-8-10/h4-8,11H,2-3H2,1H3,(H,13,14)
InChIKeyDHLTVIMOLOWCKA-UHFFFAOYSA-N
XLogP3.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
N-benzyl-2-phenylsulfanylbutanamide
CID 86913040
(2S)-2-(2-phenylsulfanylbutanoylamino)propanoic acid
CID 119942887
2-[methyl(2-phenylsulfanylbutanoyl)amino]acetic acid
CID 119346637
3-phenylsulfanylhexan-2-one
CID 11117277
2-[methyl(2-phenylsulfanylbutanoyl)amino]propanoic acid
CID 119359152
N-(2-amino-2-methylpropyl)-2-phenylsulfanylbutanamide
CID 119628134
N-[3-(methylamino)propyl]-2-phenylsulfanylbutanamide;hydrochloride
CID 119431776
2-phenylsulfanylheptanoic acid
CID 57359587
3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 133245239
(2R)-3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 100530594
2-phenylsulfanyltetradecanoic acid
CID 15555175

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-3-phenylsulfanylpentanoic acid?
The IUPAC name of 2-methylidene-3-phenylsulfanylpentanoic acid (CID 175127890) is 2-methylidene-3-phenylsulfanylpentanoic acid.
What is the SMILES notation for 2-methylidene-3-phenylsulfanylpentanoic acid?
The canonical SMILES for 2-methylidene-3-phenylsulfanylpentanoic acid is C=C(C(=O)O)C(CC)Sc1ccccc1.
What is the InChIKey of 2-methylidene-3-phenylsulfanylpentanoic acid?
The InChIKey is DHLTVIMOLOWCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-3-11(9(2)12(13)14)15-10-7-5-4-6-8-10/h4-8,11H,2-3H2,1H3,(H,13,14).
What are the key properties of 2-methylidene-3-phenylsulfanylpentanoic acid?
2-methylidene-3-phenylsulfanylpentanoic acid has a molecular weight of 222.31 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-phenylsulfanylpentanoic acid is sourced from PubChem (CID 175127890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).