2,2,3-trimethyl-4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxylic acid

C16H29NO2S — CID 102631038

IUPAC2,2,3-trimethyl-4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxylic acid
SMILESCC1SCCCC1NC1CCC(C(=O)O)C(C)(C)C1C
InChIInChI=1S/C16H29NO2S/c1-10-13(17-14-6-5-9-20-11(14)2)8-7-12(15(18)19)16(10,3)4/h10-14,17H,5-9H2,1-4H3,(H,18,19)
InChIKeyHCOGJFRLCUZYJV-UHFFFAOYSA-N
MW299.48 g/mol
LogP3.39
Rot. Bonds3

About 2,2,3-trimethyl-4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxylic acid

2,2,3-trimethyl-4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 102631038) has the molecular formula C16H29NO2S and a molecular weight of 299.48 g/mol. Its IUPAC name is 2,2,3-trimethyl-4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID102631038
Molecular FormulaC16H29NO2S
Molecular Weight299.48 g/mol
Exact Mass299.19
IUPAC Name2,2,3-trimethyl-4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxylic acid
SMILESCC1SCCCC1NC1CCC(C(=O)O)C(C)(C)C1C
InChIInChI=1S/C16H29NO2S/c1-10-13(17-14-6-5-9-20-11(14)2)8-7-12(15(18)19)16(10,3)4/h10-14,17H,5-9H2,1-4H3,(H,18,19)
InChIKeyHCOGJFRLCUZYJV-UHFFFAOYSA-N
XLogP3.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyclobutylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631049
4-(2-bicyclo[2.2.1]heptanylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631050
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631044
4-[(3,3-dimethylcyclopentyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631115
4-[(1,1-dioxothian-3-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631026
4-(cyclobutylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630777
2,2,3-trimethyl-4-(sulfamoylamino)cyclohexane-1-carboxylic acid
CID 102627992
2,2,3-trimethyl-4-(2-methylpropanoylamino)cyclohexane-1-carboxylic acid
CID 102627481
4-(cycloheptylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631085
4-[(2-amino-2-oxoethyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630911
4-[(1-cyclopropylpyrrolidin-3-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631024
4-(but-2-ynoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 107987004

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2,2,3-trimethyl-4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxylic acid (CID 102631038) is 2,2,3-trimethyl-4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,2,3-trimethyl-4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,2,3-trimethyl-4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxylic acid is CC1SCCCC1NC1CCC(C(=O)O)C(C)(C)C1C.
What is the InChIKey of 2,2,3-trimethyl-4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is HCOGJFRLCUZYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2S/c1-10-13(17-14-6-5-9-20-11(14)2)8-7-12(15(18)19)16(10,3)4/h10-14,17H,5-9H2,1-4H3,(H,18,19).
What are the key properties of 2,2,3-trimethyl-4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxylic acid?
2,2,3-trimethyl-4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 299.48 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 102631038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).