2-(1-aminocyclohexyl)-4-methylsulfanylphenol

C13H19NOS — CID 117347880

IUPAC2-(1-aminocyclohexyl)-4-methylsulfanylphenol
SMILESCSc1ccc(O)c(C2(N)CCCCC2)c1
InChIInChI=1S/C13H19NOS/c1-16-10-5-6-12(15)11(9-10)13(14)7-3-2-4-8-13/h5-6,9,15H,2-4,7-8,14H2,1H3
InChIKeyVQKGNLMMXIGHAF-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.23
Rot. Bonds2

About 2-(1-aminocyclohexyl)-4-methylsulfanylphenol

2-(1-aminocyclohexyl)-4-methylsulfanylphenol (PubChem CID 117347880) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-(1-aminocyclohexyl)-4-methylsulfanylphenol.

Molecular Properties

Compound Name2-(1-aminocyclohexyl)-4-methylsulfanylphenol
PubChem CID117347880
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name2-(1-aminocyclohexyl)-4-methylsulfanylphenol
SMILESCSc1ccc(O)c(C2(N)CCCCC2)c1
InChIInChI=1S/C13H19NOS/c1-16-10-5-6-12(15)11(9-10)13(14)7-3-2-4-8-13/h5-6,9,15H,2-4,7-8,14H2,1H3
InChIKeyVQKGNLMMXIGHAF-UHFFFAOYSA-N
XLogP3.23
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-(1-aminocyclohexyl)-4-methylsulfanylphenol with MolForge

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

Launch Full Analysis

Related Compounds

2-(1-aminocyclohexyl)-4-bromophenol
CID 82625595
1-(2,3-dimethyl-5-methylsulfanylphenyl)cyclopentan-1-amine
CID 117343770
1-[2,4-bis(methylsulfanyl)phenyl]cyclopropan-1-amine
CID 84790451
1-(2-hydroxy-5-methylsulfanylphenyl)cyclopropane-1-carboxylic acid
CID 117322078
1-(3-methylsulfanylphenyl)cyclopentan-1-amine
CID 82611331
5-(1-aminocyclopentyl)-2-methyl-4-methylsulfanylphenol
CID 117347766
2-(1-aminocyclopentyl)-4-fluoro-5-methylphenol
CID 117298959
2-(1-aminocyclopropyl)-4-(dimethylamino)phenol
CID 117283257
5-(1-aminocyclobutyl)-2-methyl-4-methylsulfanylphenol
CID 117320752
2-(1-aminocyclobutyl)-4-(2,2-dimethylpropyl)phenol
CID 117339277
6-(1-aminocyclopentyl)-2,3-dihydro-1H-inden-5-ol
CID 117309765
3-(1-aminocyclobutyl)-2-methylphenol
CID 117277633

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminocyclohexyl)-4-methylsulfanylphenol?
The IUPAC name of 2-(1-aminocyclohexyl)-4-methylsulfanylphenol (CID 117347880) is 2-(1-aminocyclohexyl)-4-methylsulfanylphenol.
What is the SMILES notation for 2-(1-aminocyclohexyl)-4-methylsulfanylphenol?
The canonical SMILES for 2-(1-aminocyclohexyl)-4-methylsulfanylphenol is CSc1ccc(O)c(C2(N)CCCCC2)c1.
What is the InChIKey of 2-(1-aminocyclohexyl)-4-methylsulfanylphenol?
The InChIKey is VQKGNLMMXIGHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-16-10-5-6-12(15)11(9-10)13(14)7-3-2-4-8-13/h5-6,9,15H,2-4,7-8,14H2,1H3.
What are the key properties of 2-(1-aminocyclohexyl)-4-methylsulfanylphenol?
2-(1-aminocyclohexyl)-4-methylsulfanylphenol has a molecular weight of 237.37 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminocyclohexyl)-4-methylsulfanylphenol is sourced from PubChem (CID 117347880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).