1-[cyclohexyl(methyl)amino]ethanethiol

C9H19NS — CID 88653649

IUPAC1-[cyclohexyl(methyl)amino]ethanethiol
SMILESCC(S)N(C)C1CCCCC1
InChIInChI=1S/C9H19NS/c1-8(11)10(2)9-6-4-3-5-7-9/h8-9,11H,3-7H2,1-2H3
InChIKeyUPDVPMOQSFRKTJ-UHFFFAOYSA-N
MW173.33 g/mol
LogP2.53
Rot. Bonds2

About 1-[cyclohexyl(methyl)amino]ethanethiol

1-[cyclohexyl(methyl)amino]ethanethiol (PubChem CID 88653649) has the molecular formula C9H19NS and a molecular weight of 173.33 g/mol. Its IUPAC name is 1-[cyclohexyl(methyl)amino]ethanethiol.

Molecular Properties

Compound Name1-[cyclohexyl(methyl)amino]ethanethiol
PubChem CID88653649
Molecular FormulaC9H19NS
Molecular Weight173.33 g/mol
Exact Mass173.12
IUPAC Name1-[cyclohexyl(methyl)amino]ethanethiol
SMILESCC(S)N(C)C1CCCCC1
InChIInChI=1S/C9H19NS/c1-8(11)10(2)9-6-4-3-5-7-9/h8-9,11H,3-7H2,1-2H3
InChIKeyUPDVPMOQSFRKTJ-UHFFFAOYSA-N
XLogP2.53
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[cyclohexyl(methyl)amino]ethanethiol 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 1-[cyclohexyl(methyl)amino]ethanethiol?
The IUPAC name of 1-[cyclohexyl(methyl)amino]ethanethiol (CID 88653649) is 1-[cyclohexyl(methyl)amino]ethanethiol.
What is the SMILES notation for 1-[cyclohexyl(methyl)amino]ethanethiol?
The canonical SMILES for 1-[cyclohexyl(methyl)amino]ethanethiol is CC(S)N(C)C1CCCCC1.
What is the InChIKey of 1-[cyclohexyl(methyl)amino]ethanethiol?
The InChIKey is UPDVPMOQSFRKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-8(11)10(2)9-6-4-3-5-7-9/h8-9,11H,3-7H2,1-2H3.
What are the key properties of 1-[cyclohexyl(methyl)amino]ethanethiol?
1-[cyclohexyl(methyl)amino]ethanethiol has a molecular weight of 173.33 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexyl(methyl)amino]ethanethiol is sourced from PubChem (CID 88653649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).