cis-(1R,2S)-1-amino-2-methyl-2-methylsulfanylcyclohexane-1-carboxylic acid

C9H17NO2S — CID 45089667

IUPACcis-(1R,2S)-1-amino-2-methyl-2-methylsulfanylcyclohexane-1-carboxylic acid
SMILESCS[C@@]1(C)CCCC[C@@]1(N)C(=O)O
InChIInChI=1S/C9H17NO2S/c1-8(13-2)5-3-4-6-9(8,10)7(11)12/h3-6,10H2,1-2H3,(H,11,12)/t8-,9+/m0/s1
InChIKeyRFRUUMORCKZOHV-DTWKUNHWSA-N
MW203.31 g/mol
LogP1.46
Rot. Bonds2

About cis-(1R,2S)-1-amino-2-methyl-2-methylsulfanylcyclohexane-1-carboxylic acid

cis-(1R,2S)-1-amino-2-methyl-2-methylsulfanylcyclohexane-1-carboxylic acid (PubChem CID 45089667) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is cis-(1R,2S)-1-amino-2-methyl-2-methylsulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-1-amino-2-methyl-2-methylsulfanylcyclohexane-1-carboxylic acid
PubChem CID45089667
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Namecis-(1R,2S)-1-amino-2-methyl-2-methylsulfanylcyclohexane-1-carboxylic acid
SMILESCS[C@@]1(C)CCCC[C@@]1(N)C(=O)O
InChIInChI=1S/C9H17NO2S/c1-8(13-2)5-3-4-6-9(8,10)7(11)12/h3-6,10H2,1-2H3,(H,11,12)/t8-,9+/m0/s1
InChIKeyRFRUUMORCKZOHV-DTWKUNHWSA-N
XLogP1.46
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1R,2S)-1-amino-2-methyl-2-methylsulfanylcyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-1-amino-2-methyl-2-methylsulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-1-amino-2-methyl-2-methylsulfanylcyclohexane-1-carboxylic acid (CID 45089667) is cis-(1R,2S)-1-amino-2-methyl-2-methylsulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-1-amino-2-methyl-2-methylsulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-1-amino-2-methyl-2-methylsulfanylcyclohexane-1-carboxylic acid is CS[C@@]1(C)CCCC[C@@]1(N)C(=O)O.
What is the InChIKey of cis-(1R,2S)-1-amino-2-methyl-2-methylsulfanylcyclohexane-1-carboxylic acid?
The InChIKey is RFRUUMORCKZOHV-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-8(13-2)5-3-4-6-9(8,10)7(11)12/h3-6,10H2,1-2H3,(H,11,12)/t8-,9+/m0/s1.
What are the key properties of cis-(1R,2S)-1-amino-2-methyl-2-methylsulfanylcyclohexane-1-carboxylic acid?
cis-(1R,2S)-1-amino-2-methyl-2-methylsulfanylcyclohexane-1-carboxylic acid has a molecular weight of 203.31 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-1-amino-2-methyl-2-methylsulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 45089667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).