3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoic acid

C12H13NO3S — CID 65341033

IUPAC3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoic acid
SMILESCOc1ccc(CSCCC(=O)O)cc1C#N
InChIInChI=1S/C12H13NO3S/c1-16-11-3-2-9(6-10(11)7-13)8-17-5-4-12(14)15/h2-3,6H,4-5,8H2,1H3,(H,14,15)
InChIKeyPHTBWGHFBGVBOW-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.27
Rot. Bonds6

About 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoic acid

3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoic acid (PubChem CID 65341033) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoic acid
PubChem CID65341033
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoic acid
SMILESCOc1ccc(CSCCC(=O)O)cc1C#N
InChIInChI=1S/C12H13NO3S/c1-16-11-3-2-9(6-10(11)7-13)8-17-5-4-12(14)15/h2-3,6H,4-5,8H2,1H3,(H,14,15)
InChIKeyPHTBWGHFBGVBOW-UHFFFAOYSA-N
XLogP2.27
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.27
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

methyl 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoate
CID 65341750
3-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]propanoic acid
CID 94771142
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
CID 43240949
2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile
CID 113285865
2-[(3-cyano-4-methoxyphenyl)methyl-prop-2-enylamino]acetic acid
CID 79275467
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791702
5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 104590579
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 65341123
2-[(3-cyano-4-methoxyphenyl)methyl-cyclopropylamino]acetic acid
CID 65340637
3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide
CID 65335970

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoic acid (CID 65341033) is 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoic acid is COc1ccc(CSCCC(=O)O)cc1C#N.
What is the InChIKey of 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoic acid?
The InChIKey is PHTBWGHFBGVBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-16-11-3-2-9(6-10(11)7-13)8-17-5-4-12(14)15/h2-3,6H,4-5,8H2,1H3,(H,14,15).
What are the key properties of 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoic acid?
3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoic acid has a molecular weight of 251.31 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 65341033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).