2-[(2-chloro-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid

C15H14ClNO2S — CID 62472338

IUPAC2-[(2-chloro-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SCc1cccnc1Cl
InChIInChI=1S/C15H14ClNO2S/c16-14-12(7-4-8-17-14)10-20-13(15(18)19)9-11-5-2-1-3-6-11/h1-8,13H,9-10H2,(H,18,19)
InChIKeyPBBJVUODFNXWCR-UHFFFAOYSA-N
MW307.80 g/mol
LogP3.66
Rot. Bonds6

About 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid

2-[(2-chloro-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid (PubChem CID 62472338) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid
PubChem CID62472338
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name2-[(2-chloro-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SCc1cccnc1Cl
InChIInChI=1S/C15H14ClNO2S/c16-14-12(7-4-8-17-14)10-20-13(15(18)19)9-11-5-2-1-3-6-11/h1-8,13H,9-10H2,(H,18,19)
InChIKeyPBBJVUODFNXWCR-UHFFFAOYSA-N
XLogP3.66
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid
CID 62890301
2-[(2,5-dichlorophenyl)methylsulfanyl]-3-phenylpropanoic acid
CID 65318446
2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 79772471
3-[(2-chloro-3-pyridinyl)methylsulfanyl]butanoic acid
CID 66138944
2-amino-3-(2-chloro-3-pyridinyl)propanoic acid
CID 22326364
3-(2-chloro-3-pyridinyl)-2-methylpropanoic acid
CID 139894647
3-benzyl-2-chloropyridine
CID 22768075
2-[(3-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
CID 62253887
2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid
CID 60922642
(2R)-2-benzylsulfanyl-N-(2-chloro-3-pyridinyl)propanamide
CID 9459475
2-[(1-methylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 54918860
2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid
CID 60884545

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid (CID 62472338) is 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)SCc1cccnc1Cl.
What is the InChIKey of 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid?
The InChIKey is PBBJVUODFNXWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c16-14-12(7-4-8-17-14)10-20-13(15(18)19)9-11-5-2-1-3-6-11/h1-8,13H,9-10H2,(H,18,19).
What are the key properties of 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid?
2-[(2-chloro-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid has a molecular weight of 307.80 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid is sourced from PubChem (CID 62472338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).