2-(3-methylsulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid

C12H21NO3S — CID 63980807

IUPAC2-(3-methylsulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCSCCCNC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C12H21NO3S/c1-17-8-4-7-13-11(14)9-5-2-3-6-10(9)12(15)16/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyGVPKDUUHWYNRMD-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.75
Rot. Bonds6

About 2-(3-methylsulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid

2-(3-methylsulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 63980807) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-(3-methylsulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylsulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID63980807
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name2-(3-methylsulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCSCCCNC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C12H21NO3S/c1-17-8-4-7-13-11(14)9-5-2-3-6-10(9)12(15)16/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyGVPKDUUHWYNRMD-UHFFFAOYSA-N
XLogP1.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-mercapto ethyl) hexahydrophthalamic acid
CID 17977486
Cyclohexanecarboxylic acid, 4(and 5)-methyl-2-(((2-oxotetrahydro-3-thienyl)amino)carbonyl)-
CID 3064727
2-((Butylamino)carbonyl)cyclohexanecarboxylic acid
CID 4413147
Cis-N-(dodecyl)hexahydrophthalamic acid
CID 45049631
2-[(Cyclohexylmethyl)carbamoyl]cyclohexanecarboxylic acid
CID 6467794
2-[(Isopropylamino)carbonyl]cyclohexanecarboxylic acid
CID 2788077
2-Isobutylcarbamoyl-cyclohexanecarboxylic acid
CID 3133162
2-(Hexylcarbamoyl)cyclohexane-1-carboxylic acid
CID 350696
cis-(1S,2R)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 106426709
1-[2-Oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexane-1-carboxylic acid
CID 106426711
2-[[2-(Trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 113544043
2-[2-(Trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 114187409

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(3-methylsulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid (CID 63980807) is 2-(3-methylsulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(3-methylsulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(3-methylsulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid is CSCCCNC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-(3-methylsulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is GVPKDUUHWYNRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-17-8-4-7-13-11(14)9-5-2-3-6-10(9)12(15)16/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(3-methylsulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid?
2-(3-methylsulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 259.37 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63980807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).