2-chloro-4-(4-methylcyclohexyl)sulfinylaniline

C13H18ClNOS — CID 81201087

IUPAC2-chloro-4-(4-methylcyclohexyl)sulfinylaniline
SMILESCC1CCC(S(=O)c2ccc(N)c(Cl)c2)CC1
InChIInChI=1S/C13H18ClNOS/c1-9-2-4-10(5-3-9)17(16)11-6-7-13(15)12(14)8-11/h6-10H,2-5,15H2,1H3
InChIKeyJFYOMOCGSGMLCQ-UHFFFAOYSA-N
MW271.81 g/mol
LogP3.61
Rot. Bonds2

About 2-chloro-4-(4-methylcyclohexyl)sulfinylaniline

2-chloro-4-(4-methylcyclohexyl)sulfinylaniline (PubChem CID 81201087) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is 2-chloro-4-(4-methylcyclohexyl)sulfinylaniline.

Molecular Properties

Compound Name2-chloro-4-(4-methylcyclohexyl)sulfinylaniline
PubChem CID81201087
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC Name2-chloro-4-(4-methylcyclohexyl)sulfinylaniline
SMILESCC1CCC(S(=O)c2ccc(N)c(Cl)c2)CC1
InChIInChI=1S/C13H18ClNOS/c1-9-2-4-10(5-3-9)17(16)11-6-7-13(15)12(14)8-11/h6-10H,2-5,15H2,1H3
InChIKeyJFYOMOCGSGMLCQ-UHFFFAOYSA-N
XLogP3.61
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 53.61
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 2-chloro-4-(4-methylcyclohexyl)sulfinylaniline?
The IUPAC name of 2-chloro-4-(4-methylcyclohexyl)sulfinylaniline (CID 81201087) is 2-chloro-4-(4-methylcyclohexyl)sulfinylaniline.
What is the SMILES notation for 2-chloro-4-(4-methylcyclohexyl)sulfinylaniline?
The canonical SMILES for 2-chloro-4-(4-methylcyclohexyl)sulfinylaniline is CC1CCC(S(=O)c2ccc(N)c(Cl)c2)CC1.
What is the InChIKey of 2-chloro-4-(4-methylcyclohexyl)sulfinylaniline?
The InChIKey is JFYOMOCGSGMLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c1-9-2-4-10(5-3-9)17(16)11-6-7-13(15)12(14)8-11/h6-10H,2-5,15H2,1H3.
What are the key properties of 2-chloro-4-(4-methylcyclohexyl)sulfinylaniline?
2-chloro-4-(4-methylcyclohexyl)sulfinylaniline has a molecular weight of 271.81 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-methylcyclohexyl)sulfinylaniline is sourced from PubChem (CID 81201087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).