5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]pentanoic acid

C12H17NO2S — CID 102924386

IUPAC5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]pentanoic acid
SMILESCc1cc(C)nc(SCCCCC(=O)O)c1
InChIInChI=1S/C12H17NO2S/c1-9-7-10(2)13-11(8-9)16-6-4-3-5-12(14)15/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyJVGSUBYWTQKBCQ-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.05
Rot. Bonds6

About 5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]pentanoic acid

5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]pentanoic acid (PubChem CID 102924386) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]pentanoic acid.

Molecular Properties

Compound Name5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]pentanoic acid
PubChem CID102924386
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]pentanoic acid
SMILESCc1cc(C)nc(SCCCCC(=O)O)c1
InChIInChI=1S/C12H17NO2S/c1-9-7-10(2)13-11(8-9)16-6-4-3-5-12(14)15/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyJVGSUBYWTQKBCQ-UHFFFAOYSA-N
XLogP3.05
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanehydrazide
CID 102926020
2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanamine
CID 102924478
2-(cyclopropylamino)-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentanoic acid
CID 102925774
2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentan-1-ol
CID 102926705
5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanamide
CID 102925766
6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]hexanoic acid
CID 106920818
5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2,2-dimethylpentan-1-amine
CID 102925316
methyl 2-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylbutanoate
CID 102925738
1-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]butan-2-ol
CID 102926755
2-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 102924432
4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylbutanamide
CID 102925687
N-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethyl]propan-1-amine
CID 102925512

Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]pentanoic acid?
The IUPAC name of 5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]pentanoic acid (CID 102924386) is 5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]pentanoic acid.
What is the SMILES notation for 5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]pentanoic acid?
The canonical SMILES for 5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]pentanoic acid is Cc1cc(C)nc(SCCCCC(=O)O)c1.
What is the InChIKey of 5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]pentanoic acid?
The InChIKey is JVGSUBYWTQKBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-7-10(2)13-11(8-9)16-6-4-3-5-12(14)15/h7-8H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]pentanoic acid?
5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]pentanoic acid has a molecular weight of 239.34 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]pentanoic acid is sourced from PubChem (CID 102924386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).