3-chloro-4-(3-methylcyclohexyl)sulfanylaniline

C13H18ClNS — CID 63537225

IUPAC3-chloro-4-(3-methylcyclohexyl)sulfanylaniline
SMILESCC1CCCC(Sc2ccc(N)cc2Cl)C1
InChIInChI=1S/C13H18ClNS/c1-9-3-2-4-11(7-9)16-13-6-5-10(15)8-12(13)14/h5-6,8-9,11H,2-4,7,15H2,1H3
InChIKeyHFALZJPHCGTDOB-UHFFFAOYSA-N
MW255.81 g/mol
LogP4.59
Rot. Bonds2

About 3-chloro-4-(3-methylcyclohexyl)sulfanylaniline

3-chloro-4-(3-methylcyclohexyl)sulfanylaniline (PubChem CID 63537225) has the molecular formula C13H18ClNS and a molecular weight of 255.81 g/mol. Its IUPAC name is 3-chloro-4-(3-methylcyclohexyl)sulfanylaniline.

Molecular Properties

Compound Name3-chloro-4-(3-methylcyclohexyl)sulfanylaniline
PubChem CID63537225
Molecular FormulaC13H18ClNS
Molecular Weight255.81 g/mol
Exact Mass255.08
IUPAC Name3-chloro-4-(3-methylcyclohexyl)sulfanylaniline
SMILESCC1CCCC(Sc2ccc(N)cc2Cl)C1
InChIInChI=1S/C13H18ClNS/c1-9-3-2-4-11(7-9)16-13-6-5-10(15)8-12(13)14/h5-6,8-9,11H,2-4,7,15H2,1H3
InChIKeyHFALZJPHCGTDOB-UHFFFAOYSA-N
XLogP4.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.81
LogP ≤ 54.59
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-chloro-4-(3-methylcyclohexyl)sulfanylaniline?
The IUPAC name of 3-chloro-4-(3-methylcyclohexyl)sulfanylaniline (CID 63537225) is 3-chloro-4-(3-methylcyclohexyl)sulfanylaniline.
What is the SMILES notation for 3-chloro-4-(3-methylcyclohexyl)sulfanylaniline?
The canonical SMILES for 3-chloro-4-(3-methylcyclohexyl)sulfanylaniline is CC1CCCC(Sc2ccc(N)cc2Cl)C1.
What is the InChIKey of 3-chloro-4-(3-methylcyclohexyl)sulfanylaniline?
The InChIKey is HFALZJPHCGTDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNS/c1-9-3-2-4-11(7-9)16-13-6-5-10(15)8-12(13)14/h5-6,8-9,11H,2-4,7,15H2,1H3.
What are the key properties of 3-chloro-4-(3-methylcyclohexyl)sulfanylaniline?
3-chloro-4-(3-methylcyclohexyl)sulfanylaniline has a molecular weight of 255.81 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methylcyclohexyl)sulfanylaniline is sourced from PubChem (CID 63537225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).