1-amino-2-(2-hydroxyethylsulfanyl)-2-methylcyclohexane-1-carboxylic acid

C10H19NO3S — CID 70570091

IUPAC1-amino-2-(2-hydroxyethylsulfanyl)-2-methylcyclohexane-1-carboxylic acid
SMILESCC1(SCCO)CCCCC1(N)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-9(15-7-6-12)4-2-3-5-10(9,11)8(13)14/h12H,2-7,11H2,1H3,(H,13,14)
InChIKeyCZOZVCSBOHHVHQ-UHFFFAOYSA-N
MW233.33 g/mol
LogP0.83
Rot. Bonds4

About 1-amino-2-(2-hydroxyethylsulfanyl)-2-methylcyclohexane-1-carboxylic acid

1-amino-2-(2-hydroxyethylsulfanyl)-2-methylcyclohexane-1-carboxylic acid (PubChem CID 70570091) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 1-amino-2-(2-hydroxyethylsulfanyl)-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-2-(2-hydroxyethylsulfanyl)-2-methylcyclohexane-1-carboxylic acid
PubChem CID70570091
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name1-amino-2-(2-hydroxyethylsulfanyl)-2-methylcyclohexane-1-carboxylic acid
SMILESCC1(SCCO)CCCCC1(N)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-9(15-7-6-12)4-2-3-5-10(9,11)8(13)14/h12H,2-7,11H2,1H3,(H,13,14)
InChIKeyCZOZVCSBOHHVHQ-UHFFFAOYSA-N
XLogP0.83
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2R)-1-amino-2-methylsulfanylcyclohexane-1-carboxylic acid
CID 154707137
1-Amino-2-methyl-2-methylsulfanylcyclohexane-1-carboxylic acid
CID 20552391
2-Amino-2-cyclohexyl-4-methylsulfanylbutanoic acid
CID 140382207
cis-(1R,2S)-1-amino-2-methyl-2-methylsulfanylcyclohexane-1-carboxylic acid
CID 45089667
trans-(1R,2R)-1-amino-2-methyl-2-methylsulfanylcyclohexane-1-carboxylic acid
CID 45089668
1-Amino-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylic acid
CID 79583251
1-Amino-2-[2-(4-hydroxybutan-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
CID 79583252
1-Amino-3-(3-hydroxy-2-methylpropyl)sulfanylcyclohexane-1-carboxylic acid
CID 79633650
Methyl 1-amino-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate
CID 79634203
Methyl 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylate
CID 79634694
Methyl 1-amino-3-(3-hydroxy-2-methylpropyl)sulfanylcyclohexane-1-carboxylate
CID 79635016
1-Amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylic acid
CID 79635496

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(2-hydroxyethylsulfanyl)-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-2-(2-hydroxyethylsulfanyl)-2-methylcyclohexane-1-carboxylic acid (CID 70570091) is 1-amino-2-(2-hydroxyethylsulfanyl)-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-2-(2-hydroxyethylsulfanyl)-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-2-(2-hydroxyethylsulfanyl)-2-methylcyclohexane-1-carboxylic acid is CC1(SCCO)CCCCC1(N)C(=O)O.
What is the InChIKey of 1-amino-2-(2-hydroxyethylsulfanyl)-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is CZOZVCSBOHHVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-9(15-7-6-12)4-2-3-5-10(9,11)8(13)14/h12H,2-7,11H2,1H3,(H,13,14).
What are the key properties of 1-amino-2-(2-hydroxyethylsulfanyl)-2-methylcyclohexane-1-carboxylic acid?
1-amino-2-(2-hydroxyethylsulfanyl)-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 233.33 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(2-hydroxyethylsulfanyl)-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 70570091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).