6-(2-sulfanylbutylidenecarbamoyl)cyclohex-2-ene-1-carboxylic acid

C12H17NO3S — CID 139938281

IUPAC6-(2-sulfanylbutylidenecarbamoyl)cyclohex-2-ene-1-carboxylic acid
SMILESCCC(S)/C=N/C(=O)C1CCC=CC1C(=O)O
InChIInChI=1S/C12H17NO3S/c1-2-8(17)7-13-11(14)9-5-3-4-6-10(9)12(15)16/h4,6-10,17H,2-3,5H2,1H3,(H,15,16)/b13-7+
InChIKeyGUUVFJKLQUZJHO-NTUHNPAUSA-N
MW255.34 g/mol
LogP1.96
Rot. Bonds4

About 6-(2-sulfanylbutylidenecarbamoyl)cyclohex-2-ene-1-carboxylic acid

6-(2-sulfanylbutylidenecarbamoyl)cyclohex-2-ene-1-carboxylic acid (PubChem CID 139938281) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 6-(2-sulfanylbutylidenecarbamoyl)cyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(2-sulfanylbutylidenecarbamoyl)cyclohex-2-ene-1-carboxylic acid
PubChem CID139938281
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name6-(2-sulfanylbutylidenecarbamoyl)cyclohex-2-ene-1-carboxylic acid
SMILESCCC(S)/C=N/C(=O)C1CCC=CC1C(=O)O
InChIInChI=1S/C12H17NO3S/c1-2-8(17)7-13-11(14)9-5-3-4-6-10(9)12(15)16/h4,6-10,17H,2-3,5H2,1H3,(H,15,16)/b13-7+
InChIKeyGUUVFJKLQUZJHO-NTUHNPAUSA-N
XLogP1.96
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 158982455
CID 158982455
cyclohex-3-ene-1,2-dicarboxylic acid;methane
CID 174553928
cyclohex-3-ene-1,2-dicarboxylic acid;formic acid
CID 157447073
cyclohexane-1,4-dicarboxylic acid;cyclohex-3-ene-1,2-dicarboxylic acid
CID 67203906
bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid
CID 158794518
benzoyl chloride;cyclohex-3-ene-1,2-dicarboxylic acid
CID 174588900
2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 150563699
2-(2-methoxypent-3-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 152655478
ethyl 6-carbamoylcyclohex-2-ene-1-carboxylate
CID 54124837
(1S,2R)-2-methoxycyclohex-3-ene-1-carboxylic acid
CID 45084870
(1S,2R)-2-aminocyclohex-3-ene-1-carboxylic acid
CID 7016465
1-(2-methylcyclohex-3-en-1-yl)ethanone
CID 14493390

Frequently Asked Questions

What is the IUPAC name of 6-(2-sulfanylbutylidenecarbamoyl)cyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 6-(2-sulfanylbutylidenecarbamoyl)cyclohex-2-ene-1-carboxylic acid (CID 139938281) is 6-(2-sulfanylbutylidenecarbamoyl)cyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 6-(2-sulfanylbutylidenecarbamoyl)cyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 6-(2-sulfanylbutylidenecarbamoyl)cyclohex-2-ene-1-carboxylic acid is CCC(S)/C=N/C(=O)C1CCC=CC1C(=O)O.
What is the InChIKey of 6-(2-sulfanylbutylidenecarbamoyl)cyclohex-2-ene-1-carboxylic acid?
The InChIKey is GUUVFJKLQUZJHO-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-2-8(17)7-13-11(14)9-5-3-4-6-10(9)12(15)16/h4,6-10,17H,2-3,5H2,1H3,(H,15,16)/b13-7+.
What are the key properties of 6-(2-sulfanylbutylidenecarbamoyl)cyclohex-2-ene-1-carboxylic acid?
6-(2-sulfanylbutylidenecarbamoyl)cyclohex-2-ene-1-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-sulfanylbutylidenecarbamoyl)cyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 139938281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).