2-(3-amino-2-methylphenyl)sulfanylcyclohexan-1-ol

C13H19NOS — CID 79143766

IUPAC2-(3-amino-2-methylphenyl)sulfanylcyclohexan-1-ol
SMILESCc1c(N)cccc1SC1CCCCC1O
InChIInChI=1S/C13H19NOS/c1-9-10(14)5-4-8-12(9)16-13-7-3-2-6-11(13)15/h4-5,8,11,13,15H,2-3,6-7,14H2,1H3
InChIKeyUVIMXFSSRVRJNC-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.97
Rot. Bonds2

About 2-(3-amino-2-methylphenyl)sulfanylcyclohexan-1-ol

2-(3-amino-2-methylphenyl)sulfanylcyclohexan-1-ol (PubChem CID 79143766) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-(3-amino-2-methylphenyl)sulfanylcyclohexan-1-ol.

Molecular Properties

Compound Name2-(3-amino-2-methylphenyl)sulfanylcyclohexan-1-ol
PubChem CID79143766
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name2-(3-amino-2-methylphenyl)sulfanylcyclohexan-1-ol
SMILESCc1c(N)cccc1SC1CCCCC1O
InChIInChI=1S/C13H19NOS/c1-9-10(14)5-4-8-12(9)16-13-7-3-2-6-11(13)15/h4-5,8,11,13,15H,2-3,6-7,14H2,1H3
InChIKeyUVIMXFSSRVRJNC-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-methylphenyl)sulfanylcyclohexan-1-ol?
The IUPAC name of 2-(3-amino-2-methylphenyl)sulfanylcyclohexan-1-ol (CID 79143766) is 2-(3-amino-2-methylphenyl)sulfanylcyclohexan-1-ol.
What is the SMILES notation for 2-(3-amino-2-methylphenyl)sulfanylcyclohexan-1-ol?
The canonical SMILES for 2-(3-amino-2-methylphenyl)sulfanylcyclohexan-1-ol is Cc1c(N)cccc1SC1CCCCC1O.
What is the InChIKey of 2-(3-amino-2-methylphenyl)sulfanylcyclohexan-1-ol?
The InChIKey is UVIMXFSSRVRJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-9-10(14)5-4-8-12(9)16-13-7-3-2-6-11(13)15/h4-5,8,11,13,15H,2-3,6-7,14H2,1H3.
What are the key properties of 2-(3-amino-2-methylphenyl)sulfanylcyclohexan-1-ol?
2-(3-amino-2-methylphenyl)sulfanylcyclohexan-1-ol has a molecular weight of 237.37 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-methylphenyl)sulfanylcyclohexan-1-ol is sourced from PubChem (CID 79143766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).