2-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoic acid

C9H10ClNO2S — CID 79255226

IUPAC2-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoic acid
SMILESCC(SCc1cc(Cl)ccn1)C(=O)O
InChIInChI=1S/C9H10ClNO2S/c1-6(9(12)13)14-5-8-4-7(10)2-3-11-8/h2-4,6H,5H2,1H3,(H,12,13)
InChIKeyZHWGNVKPBFKFPT-UHFFFAOYSA-N
MW231.70 g/mol
LogP2.44
Rot. Bonds4

About 2-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoic acid

2-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoic acid (PubChem CID 79255226) has the molecular formula C9H10ClNO2S and a molecular weight of 231.70 g/mol. Its IUPAC name is 2-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoic acid
PubChem CID79255226
Molecular FormulaC9H10ClNO2S
Molecular Weight231.70 g/mol
Exact Mass231.01
IUPAC Name2-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoic acid
SMILESCC(SCc1cc(Cl)ccn1)C(=O)O
InChIInChI=1S/C9H10ClNO2S/c1-6(9(12)13)14-5-8-4-7(10)2-3-11-8/h2-4,6H,5H2,1H3,(H,12,13)
InChIKeyZHWGNVKPBFKFPT-UHFFFAOYSA-N
XLogP2.44
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chloro-2-pyridinyl)-2-methylpropanoic acid
CID 115009281
3-[(4-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine
CID 79255088
2-[(5-chloropyrazin-2-yl)methylsulfanyl]propanoic acid
CID 103053958
methyl 2-[(4-chloro-2-pyridinyl)methylsulfanyl]acetate
CID 79245815
2-[(2-amino-4-chlorophenyl)methylsulfanyl]propanoic acid
CID 154087827
4-chloro-2-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine
CID 79244696
methyl 2-amino-3-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoate
CID 79255709
1-(4-chloro-2-pyridinyl)propan-2-one
CID 68541993
3-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557227
methyl 2-amino-4-[(4-chloro-2-pyridinyl)methylsulfanyl]butanoate
CID 79255349
2-(tert-butylsulfanylmethyl)-4-chloropyridine
CID 79244586
3-[(4-chloro-2-pyridinyl)methylsulfanyl]-2-methylpropan-1-amine
CID 79254897

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoic acid (CID 79255226) is 2-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoic acid is CC(SCc1cc(Cl)ccn1)C(=O)O.
What is the InChIKey of 2-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoic acid?
The InChIKey is ZHWGNVKPBFKFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2S/c1-6(9(12)13)14-5-8-4-7(10)2-3-11-8/h2-4,6H,5H2,1H3,(H,12,13).
What are the key properties of 2-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoic acid?
2-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoic acid has a molecular weight of 231.70 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 79255226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).