2-cyclohex-2-en-1-ylsulfanylpyridine-4-carboxylic acid

C12H13NO2S — CID 114619584

IUPAC2-cyclohex-2-en-1-ylsulfanylpyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SC2C=CCCC2)c1
InChIInChI=1S/C12H13NO2S/c14-12(15)9-6-7-13-11(8-9)16-10-4-2-1-3-5-10/h2,4,6-8,10H,1,3,5H2,(H,14,15)
InChIKeyFSDRQTWNBFNJIN-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.98
Rot. Bonds3

About 2-cyclohex-2-en-1-ylsulfanylpyridine-4-carboxylic acid

2-cyclohex-2-en-1-ylsulfanylpyridine-4-carboxylic acid (PubChem CID 114619584) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-cyclohex-2-en-1-ylsulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-cyclohex-2-en-1-ylsulfanylpyridine-4-carboxylic acid
PubChem CID114619584
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name2-cyclohex-2-en-1-ylsulfanylpyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SC2C=CCCC2)c1
InChIInChI=1S/C12H13NO2S/c14-12(15)9-6-7-13-11(8-9)16-10-4-2-1-3-5-10/h2,4,6-8,10H,1,3,5H2,(H,14,15)
InChIKeyFSDRQTWNBFNJIN-UHFFFAOYSA-N
XLogP2.98
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(oxan-4-ylsulfanyl)pyridine-4-carboxylic acid
CID 55208597
2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxylic acid
CID 138591006
2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)pyridine-4-carboxylic acid
CID 79904505
2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
CID 61300302
2-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpyridine-4-carboxylic acid
CID 61300281
5-cyclohex-2-en-1-ylsulfanyl-2-fluorobenzoic acid
CID 114619605
2-(2-hydroxyethylsulfanyl)pyridine-4-carboxylic acid
CID 43409604
cyclobutyl 2-methylsulfanylpyridine-4-carboxylate
CID 75518060
2-(trifluoromethylsulfanyl)pyridine-4-carboxylic acid
CID 61301083
methyl 2-cyclopropylsulfanylpyridine-4-carboxylate
CID 163367692
2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid
CID 107777155
2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
CID 61300479

Frequently Asked Questions

What is the IUPAC name of 2-cyclohex-2-en-1-ylsulfanylpyridine-4-carboxylic acid?
The IUPAC name of 2-cyclohex-2-en-1-ylsulfanylpyridine-4-carboxylic acid (CID 114619584) is 2-cyclohex-2-en-1-ylsulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-cyclohex-2-en-1-ylsulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 2-cyclohex-2-en-1-ylsulfanylpyridine-4-carboxylic acid is O=C(O)c1ccnc(SC2C=CCCC2)c1.
What is the InChIKey of 2-cyclohex-2-en-1-ylsulfanylpyridine-4-carboxylic acid?
The InChIKey is FSDRQTWNBFNJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c14-12(15)9-6-7-13-11(8-9)16-10-4-2-1-3-5-10/h2,4,6-8,10H,1,3,5H2,(H,14,15).
What are the key properties of 2-cyclohex-2-en-1-ylsulfanylpyridine-4-carboxylic acid?
2-cyclohex-2-en-1-ylsulfanylpyridine-4-carboxylic acid has a molecular weight of 235.31 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-2-en-1-ylsulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 114619584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).