3-aminocyclohexane-1-thiol

C6H13NS — CID 19737664

IUPAC3-aminocyclohexane-1-thiol
SMILESNC1CCCC(S)C1
InChIInChI=1S/C6H13NS/c7-5-2-1-3-6(8)4-5/h5-6,8H,1-4,7H2
InChIKeyZLQNTAKFUGPZAY-UHFFFAOYSA-N
MW131.24 g/mol
LogP1.19
Rot. Bonds

About 3-aminocyclohexane-1-thiol

3-aminocyclohexane-1-thiol (PubChem CID 19737664) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is 3-aminocyclohexane-1-thiol.

Molecular Properties

Compound Name3-aminocyclohexane-1-thiol
PubChem CID19737664
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC Name3-aminocyclohexane-1-thiol
SMILESNC1CCCC(S)C1
InChIInChI=1S/C6H13NS/c7-5-2-1-3-6(8)4-5/h5-6,8H,1-4,7H2
InChIKeyZLQNTAKFUGPZAY-UHFFFAOYSA-N
XLogP1.19
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.24
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-aminocyclohexane-1-thiol?
The IUPAC name of 3-aminocyclohexane-1-thiol (CID 19737664) is 3-aminocyclohexane-1-thiol.
What is the SMILES notation for 3-aminocyclohexane-1-thiol?
The canonical SMILES for 3-aminocyclohexane-1-thiol is NC1CCCC(S)C1.
What is the InChIKey of 3-aminocyclohexane-1-thiol?
The InChIKey is ZLQNTAKFUGPZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS/c7-5-2-1-3-6(8)4-5/h5-6,8H,1-4,7H2.
What are the key properties of 3-aminocyclohexane-1-thiol?
3-aminocyclohexane-1-thiol has a molecular weight of 131.24 g/mol, XLogP of 1.19, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminocyclohexane-1-thiol is sourced from PubChem (CID 19737664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).