3-methyl-2-(3-methylcyclohexyl)sulfanylaniline

C14H21NS — CID 115551281

IUPAC3-methyl-2-(3-methylcyclohexyl)sulfanylaniline
SMILESCc1cccc(N)c1SC1CCCC(C)C1
InChIInChI=1S/C14H21NS/c1-10-5-3-7-12(9-10)16-14-11(2)6-4-8-13(14)15/h4,6,8,10,12H,3,5,7,9,15H2,1-2H3
InChIKeyQPLFTFQOODWDHH-UHFFFAOYSA-N
MW235.40 g/mol
LogP4.25
Rot. Bonds2

About 3-methyl-2-(3-methylcyclohexyl)sulfanylaniline

3-methyl-2-(3-methylcyclohexyl)sulfanylaniline (PubChem CID 115551281) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is 3-methyl-2-(3-methylcyclohexyl)sulfanylaniline.

Molecular Properties

Compound Name3-methyl-2-(3-methylcyclohexyl)sulfanylaniline
PubChem CID115551281
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name3-methyl-2-(3-methylcyclohexyl)sulfanylaniline
SMILESCc1cccc(N)c1SC1CCCC(C)C1
InChIInChI=1S/C14H21NS/c1-10-5-3-7-12(9-10)16-14-11(2)6-4-8-13(14)15/h4,6,8,10,12H,3,5,7,9,15H2,1-2H3
InChIKeyQPLFTFQOODWDHH-UHFFFAOYSA-N
XLogP4.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methylcyclohexyl)sulfanylaniline?
The IUPAC name of 3-methyl-2-(3-methylcyclohexyl)sulfanylaniline (CID 115551281) is 3-methyl-2-(3-methylcyclohexyl)sulfanylaniline.
What is the SMILES notation for 3-methyl-2-(3-methylcyclohexyl)sulfanylaniline?
The canonical SMILES for 3-methyl-2-(3-methylcyclohexyl)sulfanylaniline is Cc1cccc(N)c1SC1CCCC(C)C1.
What is the InChIKey of 3-methyl-2-(3-methylcyclohexyl)sulfanylaniline?
The InChIKey is QPLFTFQOODWDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-10-5-3-7-12(9-10)16-14-11(2)6-4-8-13(14)15/h4,6,8,10,12H,3,5,7,9,15H2,1-2H3.
What are the key properties of 3-methyl-2-(3-methylcyclohexyl)sulfanylaniline?
3-methyl-2-(3-methylcyclohexyl)sulfanylaniline has a molecular weight of 235.40 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylcyclohexyl)sulfanylaniline is sourced from PubChem (CID 115551281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).