2-[(4-carbamoylphenyl)methylsulfanyl]butanoic acid

C12H15NO3S — CID 105353126

IUPAC2-[(4-carbamoylphenyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1ccc(C(N)=O)cc1)C(=O)O
InChIInChI=1S/C12H15NO3S/c1-2-10(12(15)16)17-7-8-3-5-9(6-4-8)11(13)14/h3-6,10H,2,7H2,1H3,(H2,13,14)(H,15,16)
InChIKeyORLYPKBBFBFMGQ-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.88
Rot. Bonds6

About 2-[(4-carbamoylphenyl)methylsulfanyl]butanoic acid

2-[(4-carbamoylphenyl)methylsulfanyl]butanoic acid (PubChem CID 105353126) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-[(4-carbamoylphenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-carbamoylphenyl)methylsulfanyl]butanoic acid
PubChem CID105353126
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-[(4-carbamoylphenyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1ccc(C(N)=O)cc1)C(=O)O
InChIInChI=1S/C12H15NO3S/c1-2-10(12(15)16)17-7-8-3-5-9(6-4-8)11(13)14/h3-6,10H,2,7H2,1H3,(H2,13,14)(H,15,16)
InChIKeyORLYPKBBFBFMGQ-UHFFFAOYSA-N
XLogP1.88
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamoylphenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-[(4-carbamoylphenyl)methylsulfanyl]butanoic acid (CID 105353126) is 2-[(4-carbamoylphenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[(4-carbamoylphenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[(4-carbamoylphenyl)methylsulfanyl]butanoic acid is CCC(SCc1ccc(C(N)=O)cc1)C(=O)O.
What is the InChIKey of 2-[(4-carbamoylphenyl)methylsulfanyl]butanoic acid?
The InChIKey is ORLYPKBBFBFMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-2-10(12(15)16)17-7-8-3-5-9(6-4-8)11(13)14/h3-6,10H,2,7H2,1H3,(H2,13,14)(H,15,16).
What are the key properties of 2-[(4-carbamoylphenyl)methylsulfanyl]butanoic acid?
2-[(4-carbamoylphenyl)methylsulfanyl]butanoic acid has a molecular weight of 253.32 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamoylphenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 105353126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).