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

C10H12ClNO2S — CID 66138944

IUPAC3-[(2-chloro-3-pyridinyl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1cccnc1Cl
InChIInChI=1S/C10H12ClNO2S/c1-7(5-9(13)14)15-6-8-3-2-4-12-10(8)11/h2-4,7H,5-6H2,1H3,(H,13,14)
InChIKeyHUBCKGZBSVFZTP-UHFFFAOYSA-N
MW245.73 g/mol
LogP2.83
Rot. Bonds5

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

3-[(2-chloro-3-pyridinyl)methylsulfanyl]butanoic acid (PubChem CID 66138944) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is 3-[(2-chloro-3-pyridinyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-3-pyridinyl)methylsulfanyl]butanoic acid
PubChem CID66138944
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC Name3-[(2-chloro-3-pyridinyl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1cccnc1Cl
InChIInChI=1S/C10H12ClNO2S/c1-7(5-9(13)14)15-6-8-3-2-4-12-10(8)11/h2-4,7H,5-6H2,1H3,(H,13,14)
InChIKeyHUBCKGZBSVFZTP-UHFFFAOYSA-N
XLogP2.83
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 52.83
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

3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 114847719
2-[(2-chloro-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid
CID 62472338
3-(2-chloro-3-pyridinyl)-2-methylpropanoic acid
CID 139894647
methyl 2-[(2-chloro-3-pyridinyl)methylsulfanyl]acetate
CID 62464482
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid
CID 102615126
2-chloro-3-(ethylsulfanylmethyl)pyridine
CID 62465007
3-[(3-amino-2-pyridinyl)sulfanyl]butanoic acid
CID 61319672
2-amino-3-(2-chloro-3-pyridinyl)propanoic acid
CID 22326364
3-amino-3-(2-chloro-3-pyridinyl)propanoic acid
CID 53417344
methyl 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate
CID 106993407
3-[(2,5-difluorophenyl)methylsulfanyl]butanoic acid
CID 66138963
(2R)-2-benzylsulfanyl-N-(2-chloro-3-pyridinyl)propanamide
CID 9459475

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-pyridinyl)methylsulfanyl]butanoic acid?
The IUPAC name of 3-[(2-chloro-3-pyridinyl)methylsulfanyl]butanoic acid (CID 66138944) is 3-[(2-chloro-3-pyridinyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[(2-chloro-3-pyridinyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 3-[(2-chloro-3-pyridinyl)methylsulfanyl]butanoic acid is CC(CC(=O)O)SCc1cccnc1Cl.
What is the InChIKey of 3-[(2-chloro-3-pyridinyl)methylsulfanyl]butanoic acid?
The InChIKey is HUBCKGZBSVFZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c1-7(5-9(13)14)15-6-8-3-2-4-12-10(8)11/h2-4,7H,5-6H2,1H3,(H,13,14).
What are the key properties of 3-[(2-chloro-3-pyridinyl)methylsulfanyl]butanoic acid?
3-[(2-chloro-3-pyridinyl)methylsulfanyl]butanoic acid has a molecular weight of 245.73 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-pyridinyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 66138944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).