4-(2-tert-butylsulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid

C14H25NO3S — CID 120674071

IUPAC4-(2-tert-butylsulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)SCCNC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C14H25NO3S/c1-14(2,3)19-9-8-15-12(16)10-4-6-11(7-5-10)13(17)18/h10-11H,4-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeySUJVWPIEIXFMIG-UHFFFAOYSA-N
MW287.42 g/mol
LogP2.53
Rot. Bonds5

About 4-(2-tert-butylsulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid

4-(2-tert-butylsulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 120674071) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is 4-(2-tert-butylsulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-tert-butylsulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID120674071
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Name4-(2-tert-butylsulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)SCCNC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C14H25NO3S/c1-14(2,3)19-9-8-15-12(16)10-4-6-11(7-5-10)13(17)18/h10-11H,4-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeySUJVWPIEIXFMIG-UHFFFAOYSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 52.53
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

4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783349
4-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 63782655
4-(2-methylsulfonylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63784503
4-[2-(diethylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784312
4-amino-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide
CID 113228177
N-(2-cyclopentylsulfanylethyl)cyclopropanecarboxamide
CID 94101555
4-[(2-methoxy-2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 104764733
cis-(1S,3R)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 106305169
4-[3-(diethylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783797
N-(2-tert-butylsulfanylethyl)-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43922756
N-(4,4-dimethylpentyl)cyclopropanecarboxamide
CID 110421021
4-(pent-4-ynylcarbamoyl)cyclohexane-1-carboxylic acid
CID 106223186

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylsulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2-tert-butylsulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid (CID 120674071) is 4-(2-tert-butylsulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2-tert-butylsulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2-tert-butylsulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid is CC(C)(C)SCCNC(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(2-tert-butylsulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is SUJVWPIEIXFMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-14(2,3)19-9-8-15-12(16)10-4-6-11(7-5-10)13(17)18/h10-11H,4-9H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-(2-tert-butylsulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid?
4-(2-tert-butylsulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 287.42 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylsulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120674071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).