5-oxo-4-pyridin-2-yl-5-sulfanylpentanoic acid;hydrochloride

C10H12ClNO3S — CID 142115465

IUPAC5-oxo-4-pyridin-2-yl-5-sulfanylpentanoic acid;hydrochloride
SMILESCl.O=C(O)CCC(C(=O)S)c1ccccn1
InChIInChI=1S/C10H11NO3S.ClH/c12-9(13)5-4-7(10(14)15)8-3-1-2-6-11-8;/h1-3,6-7H,4-5H2,(H,12,13)(H,14,15);1H
InChIKeyDSTADSYVWVNIGP-UHFFFAOYSA-N
MW261.73 g/mol
LogP1.91
Rot. Bonds5

About 5-oxo-4-pyridin-2-yl-5-sulfanylpentanoic acid;hydrochloride

5-oxo-4-pyridin-2-yl-5-sulfanylpentanoic acid;hydrochloride (PubChem CID 142115465) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is 5-oxo-4-pyridin-2-yl-5-sulfanylpentanoic acid;hydrochloride.

Molecular Properties

Compound Name5-oxo-4-pyridin-2-yl-5-sulfanylpentanoic acid;hydrochloride
PubChem CID142115465
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC Name5-oxo-4-pyridin-2-yl-5-sulfanylpentanoic acid;hydrochloride
SMILESCl.O=C(O)CCC(C(=O)S)c1ccccn1
InChIInChI=1S/C10H11NO3S.ClH/c12-9(13)5-4-7(10(14)15)8-3-1-2-6-11-8;/h1-3,6-7H,4-5H2,(H,12,13)(H,14,15);1H
InChIKeyDSTADSYVWVNIGP-UHFFFAOYSA-N
XLogP1.91
TPSA67.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-phenyl-4-pyridin-2-ylbutanoic acid
CID 95562119
4-amino-4-pyridin-2-ylbutanoic acid
CID 55292382
5-(tert-butylamino)-5-oxo-4-pyridin-2-ylpentanoic acid
CID 112517228
2-pyridin-2-ylbutanedioic acid
CID 67462885
2-pyridin-2-ylheptanediamide
CID 66894165
(4S)-5-oxo-5-(3-phenylmethoxyphenyl)-4-pyridin-2-ylpentanoic acid
CID 70226743
3-[[(1R)-1-pyridin-2-ylethyl]amino]propanoic acid
CID 81406743
3-chloro-3-pyridin-2-ylpropanoic acid
CID 82366804
4-oxo-4-(1-pyridin-2-ylethylamino)butanoic acid
CID 43529024
4-(diethylamino)-4-oxo-3-pyridin-2-ylbutanoic acid
CID 112516163
3-[methyl(1-pyridin-2-ylethyl)amino]propanoic acid
CID 65063476
4-hydroxy-2-pyridin-2-ylpentanoic acid
CID 24976010

Frequently Asked Questions

What is the IUPAC name of 5-oxo-4-pyridin-2-yl-5-sulfanylpentanoic acid;hydrochloride?
The IUPAC name of 5-oxo-4-pyridin-2-yl-5-sulfanylpentanoic acid;hydrochloride (CID 142115465) is 5-oxo-4-pyridin-2-yl-5-sulfanylpentanoic acid;hydrochloride.
What is the SMILES notation for 5-oxo-4-pyridin-2-yl-5-sulfanylpentanoic acid;hydrochloride?
The canonical SMILES for 5-oxo-4-pyridin-2-yl-5-sulfanylpentanoic acid;hydrochloride is Cl.O=C(O)CCC(C(=O)S)c1ccccn1.
What is the InChIKey of 5-oxo-4-pyridin-2-yl-5-sulfanylpentanoic acid;hydrochloride?
The InChIKey is DSTADSYVWVNIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S.ClH/c12-9(13)5-4-7(10(14)15)8-3-1-2-6-11-8;/h1-3,6-7H,4-5H2,(H,12,13)(H,14,15);1H.
What are the key properties of 5-oxo-4-pyridin-2-yl-5-sulfanylpentanoic acid;hydrochloride?
5-oxo-4-pyridin-2-yl-5-sulfanylpentanoic acid;hydrochloride has a molecular weight of 261.73 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-4-pyridin-2-yl-5-sulfanylpentanoic acid;hydrochloride is sourced from PubChem (CID 142115465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).