3-(cyclohexylsulfanylmethyl)-2-methylaniline

C14H21NS — CID 60884494

IUPAC3-(cyclohexylsulfanylmethyl)-2-methylaniline
SMILESCc1c(N)cccc1CSC1CCCCC1
InChIInChI=1S/C14H21NS/c1-11-12(6-5-9-14(11)15)10-16-13-7-3-2-4-8-13/h5-6,9,13H,2-4,7-8,10,15H2,1H3
InChIKeyPGYPBCNFIXEDMU-UHFFFAOYSA-N
MW235.40 g/mol
LogP4.14
Rot. Bonds3

About 3-(cyclohexylsulfanylmethyl)-2-methylaniline

3-(cyclohexylsulfanylmethyl)-2-methylaniline (PubChem CID 60884494) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is 3-(cyclohexylsulfanylmethyl)-2-methylaniline.

Molecular Properties

Compound Name3-(cyclohexylsulfanylmethyl)-2-methylaniline
PubChem CID60884494
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name3-(cyclohexylsulfanylmethyl)-2-methylaniline
SMILESCc1c(N)cccc1CSC1CCCCC1
InChIInChI=1S/C14H21NS/c1-11-12(6-5-9-14(11)15)10-16-13-7-3-2-4-8-13/h5-6,9,13H,2-4,7-8,10,15H2,1H3
InChIKeyPGYPBCNFIXEDMU-UHFFFAOYSA-N
XLogP4.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 54.14
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-(cyclohexylsulfanylmethyl)-2-methylaniline?
The IUPAC name of 3-(cyclohexylsulfanylmethyl)-2-methylaniline (CID 60884494) is 3-(cyclohexylsulfanylmethyl)-2-methylaniline.
What is the SMILES notation for 3-(cyclohexylsulfanylmethyl)-2-methylaniline?
The canonical SMILES for 3-(cyclohexylsulfanylmethyl)-2-methylaniline is Cc1c(N)cccc1CSC1CCCCC1.
What is the InChIKey of 3-(cyclohexylsulfanylmethyl)-2-methylaniline?
The InChIKey is PGYPBCNFIXEDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-11-12(6-5-9-14(11)15)10-16-13-7-3-2-4-8-13/h5-6,9,13H,2-4,7-8,10,15H2,1H3.
What are the key properties of 3-(cyclohexylsulfanylmethyl)-2-methylaniline?
3-(cyclohexylsulfanylmethyl)-2-methylaniline has a molecular weight of 235.40 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylsulfanylmethyl)-2-methylaniline is sourced from PubChem (CID 60884494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).