3-(3-methylcyclohexyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid

C17H31NO2S — CID 79634839

IUPAC3-(3-methylcyclohexyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(SC2CCCC(NC(C)C)(C(=O)O)C2)C1
InChIInChI=1S/C17H31NO2S/c1-12(2)18-17(16(19)20)9-5-8-15(11-17)21-14-7-4-6-13(3)10-14/h12-15,18H,4-11H2,1-3H3,(H,19,20)
InChIKeyUMDWVUIMLBUJTK-UHFFFAOYSA-N
MW313.51 g/mol
LogP4.06
Rot. Bonds5

About 3-(3-methylcyclohexyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid

3-(3-methylcyclohexyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid (PubChem CID 79634839) has the molecular formula C17H31NO2S and a molecular weight of 313.51 g/mol. Its IUPAC name is 3-(3-methylcyclohexyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylcyclohexyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
PubChem CID79634839
Molecular FormulaC17H31NO2S
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC Name3-(3-methylcyclohexyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(SC2CCCC(NC(C)C)(C(=O)O)C2)C1
InChIInChI=1S/C17H31NO2S/c1-12(2)18-17(16(19)20)9-5-8-15(11-17)21-14-7-4-6-13(3)10-14/h12-15,18H,4-11H2,1-3H3,(H,19,20)
InChIKeyUMDWVUIMLBUJTK-UHFFFAOYSA-N
XLogP4.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79633898
3-(3-methylcyclohexyl)oxy-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79634611
3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79654570
methyl 1-(methylamino)-3-(3-methylcyclohexyl)sulfanylcyclopentane-1-carboxylate
CID 79654195
3-(4-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79635019
1-[(1-amino-1-oxopropan-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 114988539
1-(ethylamino)-3-(3-methylcyclohexyl)sulfanylcyclopentane-1-carboxamide
CID 79653484
[1-amino-3-(3-methylcyclohexyl)sulfanylcyclohexyl]methanol
CID 79640996
3-cyclopentylsulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79654044
3-(2-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79633596
[1-(methylamino)-3-(3-methylcyclohexyl)sulfanylcyclopentyl]methanol
CID 79645546
3-methyl-1-(pentan-3-ylamino)cyclohexane-1-carboxylic acid
CID 78969315

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylcyclohexyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(3-methylcyclohexyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid (CID 79634839) is 3-(3-methylcyclohexyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(3-methylcyclohexyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(3-methylcyclohexyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid is CC1CCCC(SC2CCCC(NC(C)C)(C(=O)O)C2)C1.
What is the InChIKey of 3-(3-methylcyclohexyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The InChIKey is UMDWVUIMLBUJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2S/c1-12(2)18-17(16(19)20)9-5-8-15(11-17)21-14-7-4-6-13(3)10-14/h12-15,18H,4-11H2,1-3H3,(H,19,20).
What are the key properties of 3-(3-methylcyclohexyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
3-(3-methylcyclohexyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid has a molecular weight of 313.51 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylcyclohexyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79634839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).