3-[[2-(4-methylphenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid

C16H21NO3S — CID 63042737

IUPAC3-[[2-(4-methylphenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(SCC(=O)NC2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C16H21NO3S/c1-11-5-7-14(8-6-11)21-10-15(18)17-13-4-2-3-12(9-13)16(19)20/h5-8,12-13H,2-4,9-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyQDOZGGRECFGPDM-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.85
Rot. Bonds5

About 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid

3-[[2-(4-methylphenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 63042737) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(4-methylphenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID63042737
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name3-[[2-(4-methylphenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(SCC(=O)NC2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C16H21NO3S/c1-11-5-7-14(8-6-11)21-10-15(18)17-13-4-2-3-12(9-13)16(19)20/h5-8,12-13H,2-4,9-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyQDOZGGRECFGPDM-UHFFFAOYSA-N
XLogP2.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-2-(4-methylphenyl)sulfanylacetamide
CID 846420
3-[(2-phenylsulfanylacetyl)amino]cyclopentane-1-carboxylic acid
CID 66031331
N-[(1R,2S)-2-methylcyclohexyl]-2-(4-methylphenyl)sulfanylacetamide
CID 894002
cis-(1S,3R)-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120675054
N-(2-bicyclo[2.2.1]heptanyl)-2-(4-methylphenyl)sulfanylacetamide
CID 2896571
2-(4-methylphenyl)sulfanyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 974703
N-[2-(aminomethyl)cyclohexyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 119609155
2-(4-aminophenyl)sulfanyl-N-cyclopentylacetamide
CID 19317767
cis-(1R,3S)-3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid
CID 99774632
trans-(1R,3R)-3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid
CID 99774631
2-(4-chlorophenyl)sulfanyl-N-cyclododecylacetamide
CID 19203546
N-cycloheptyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992638

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid (CID 63042737) is 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid is Cc1ccc(SCC(=O)NC2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is QDOZGGRECFGPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-11-5-7-14(8-6-11)21-10-15(18)17-13-4-2-3-12(9-13)16(19)20/h5-8,12-13H,2-4,9-10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid?
3-[[2-(4-methylphenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 307.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63042737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).