1-amino-2-sulfanylcyclohexane-1-carboxylic acid

C7H13NO2S — CID 57202292

IUPAC1-amino-2-sulfanylcyclohexane-1-carboxylic acid
SMILESNC1(C(=O)O)CCCCC1S
InChIInChI=1S/C7H13NO2S/c8-7(6(9)10)4-2-1-3-5(7)11/h5,11H,1-4,8H2,(H,9,10)
InChIKeyHMPQKSNMLLLEJQ-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.64
Rot. Bonds1

About 1-amino-2-sulfanylcyclohexane-1-carboxylic acid

1-amino-2-sulfanylcyclohexane-1-carboxylic acid (PubChem CID 57202292) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 1-amino-2-sulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-2-sulfanylcyclohexane-1-carboxylic acid
PubChem CID57202292
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name1-amino-2-sulfanylcyclohexane-1-carboxylic acid
SMILESNC1(C(=O)O)CCCCC1S
InChIInChI=1S/C7H13NO2S/c8-7(6(9)10)4-2-1-3-5(7)11/h5,11H,1-4,8H2,(H,9,10)
InChIKeyHMPQKSNMLLLEJQ-UHFFFAOYSA-N
XLogP0.64
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-sulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-2-sulfanylcyclohexane-1-carboxylic acid (CID 57202292) is 1-amino-2-sulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-2-sulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-2-sulfanylcyclohexane-1-carboxylic acid is NC1(C(=O)O)CCCCC1S.
What is the InChIKey of 1-amino-2-sulfanylcyclohexane-1-carboxylic acid?
The InChIKey is HMPQKSNMLLLEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c8-7(6(9)10)4-2-1-3-5(7)11/h5,11H,1-4,8H2,(H,9,10).
What are the key properties of 1-amino-2-sulfanylcyclohexane-1-carboxylic acid?
1-amino-2-sulfanylcyclohexane-1-carboxylic acid has a molecular weight of 175.25 g/mol, XLogP of 0.64, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-sulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 57202292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).