2-cyclohexyl-2-[(4-methylphenyl)sulfanylamino]acetic acid

C15H21NO2S — CID 143149565

IUPAC2-cyclohexyl-2-[(4-methylphenyl)sulfanylamino]acetic acid
SMILESCc1ccc(SNC(C(=O)O)C2CCCCC2)cc1
InChIInChI=1S/C15H21NO2S/c1-11-7-9-13(10-8-11)19-16-14(15(17)18)12-5-3-2-4-6-12/h7-10,12,14,16H,2-6H2,1H3,(H,17,18)
InChIKeyVSFLXNNTSOAQMK-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.63
Rot. Bonds5

About 2-cyclohexyl-2-[(4-methylphenyl)sulfanylamino]acetic acid

2-cyclohexyl-2-[(4-methylphenyl)sulfanylamino]acetic acid (PubChem CID 143149565) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 2-cyclohexyl-2-[(4-methylphenyl)sulfanylamino]acetic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-[(4-methylphenyl)sulfanylamino]acetic acid
PubChem CID143149565
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name2-cyclohexyl-2-[(4-methylphenyl)sulfanylamino]acetic acid
SMILESCc1ccc(SNC(C(=O)O)C2CCCCC2)cc1
InChIInChI=1S/C15H21NO2S/c1-11-7-9-13(10-8-11)19-16-14(15(17)18)12-5-3-2-4-6-12/h7-10,12,14,16H,2-6H2,1H3,(H,17,18)
InChIKeyVSFLXNNTSOAQMK-UHFFFAOYSA-N
XLogP3.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-2-[(4-methylbenzoyl)amino]acetic acid
CID 55108281
tert-butyl 2-cyclohexyl-2-(4-methylanilino)acetate
CID 154630207
2-cyclopropyl-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]acetic acid
CID 103258836
2-cyclohexyl-2-(cyclopropylamino)acetic acid
CID 43754546
2-cyclohexyl-2-(4-methylanilino)-1-pyrrolidin-1-ylethanone
CID 175083337
N-cyclohexyl-2-(4-methylphenyl)sulfanylacetamide
CID 846420
3-cyclopentyl-3-(4-methylphenyl)propanoic acid
CID 19938398
N-[(S)-cyano(cyclohexyl)methyl]-2-(4-methylphenyl)sulfanylacetamide
CID 95788643
1-cyclohexyl-N-methyl-2-(4-methylphenyl)sulfanylethanamine
CID 66066194
1-[cyclohexyl-(4-methylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 68632761
2-[(3-bromo-5-methylbenzoyl)amino]-2-cyclohexylacetic acid
CID 104850715
(4-methylphenyl) 2-acetamido-2-cyclopentylacetate
CID 47126836

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[(4-methylphenyl)sulfanylamino]acetic acid?
The IUPAC name of 2-cyclohexyl-2-[(4-methylphenyl)sulfanylamino]acetic acid (CID 143149565) is 2-cyclohexyl-2-[(4-methylphenyl)sulfanylamino]acetic acid.
What is the SMILES notation for 2-cyclohexyl-2-[(4-methylphenyl)sulfanylamino]acetic acid?
The canonical SMILES for 2-cyclohexyl-2-[(4-methylphenyl)sulfanylamino]acetic acid is Cc1ccc(SNC(C(=O)O)C2CCCCC2)cc1.
What is the InChIKey of 2-cyclohexyl-2-[(4-methylphenyl)sulfanylamino]acetic acid?
The InChIKey is VSFLXNNTSOAQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-11-7-9-13(10-8-11)19-16-14(15(17)18)12-5-3-2-4-6-12/h7-10,12,14,16H,2-6H2,1H3,(H,17,18).
What are the key properties of 2-cyclohexyl-2-[(4-methylphenyl)sulfanylamino]acetic acid?
2-cyclohexyl-2-[(4-methylphenyl)sulfanylamino]acetic acid has a molecular weight of 279.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-[(4-methylphenyl)sulfanylamino]acetic acid is sourced from PubChem (CID 143149565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).