N-(3,4-dimethylcyclohexyl)-2-prop-2-enylsulfanylaniline

C17H25NS — CID 64747196

IUPACN-(3,4-dimethylcyclohexyl)-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NC1CCC(C)C(C)C1
InChIInChI=1S/C17H25NS/c1-4-11-19-17-8-6-5-7-16(17)18-15-10-9-13(2)14(3)12-15/h4-8,13-15,18H,1,9-12H2,2-3H3
InChIKeyRSPMHGAZZQGANR-UHFFFAOYSA-N
MW275.46 g/mol
LogP5.20
Rot. Bonds5

About N-(3,4-dimethylcyclohexyl)-2-prop-2-enylsulfanylaniline

N-(3,4-dimethylcyclohexyl)-2-prop-2-enylsulfanylaniline (PubChem CID 64747196) has the molecular formula C17H25NS and a molecular weight of 275.46 g/mol. Its IUPAC name is N-(3,4-dimethylcyclohexyl)-2-prop-2-enylsulfanylaniline.

Molecular Properties

Compound NameN-(3,4-dimethylcyclohexyl)-2-prop-2-enylsulfanylaniline
PubChem CID64747196
Molecular FormulaC17H25NS
Molecular Weight275.46 g/mol
Exact Mass275.17
IUPAC NameN-(3,4-dimethylcyclohexyl)-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NC1CCC(C)C(C)C1
InChIInChI=1S/C17H25NS/c1-4-11-19-17-8-6-5-7-16(17)18-15-10-9-13(2)14(3)12-15/h4-8,13-15,18H,1,9-12H2,2-3H3
InChIKeyRSPMHGAZZQGANR-UHFFFAOYSA-N
XLogP5.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.46
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylcyclohexyl)-2-prop-2-enylsulfanylaniline?
The IUPAC name of N-(3,4-dimethylcyclohexyl)-2-prop-2-enylsulfanylaniline (CID 64747196) is N-(3,4-dimethylcyclohexyl)-2-prop-2-enylsulfanylaniline.
What is the SMILES notation for N-(3,4-dimethylcyclohexyl)-2-prop-2-enylsulfanylaniline?
The canonical SMILES for N-(3,4-dimethylcyclohexyl)-2-prop-2-enylsulfanylaniline is C=CCSc1ccccc1NC1CCC(C)C(C)C1.
What is the InChIKey of N-(3,4-dimethylcyclohexyl)-2-prop-2-enylsulfanylaniline?
The InChIKey is RSPMHGAZZQGANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NS/c1-4-11-19-17-8-6-5-7-16(17)18-15-10-9-13(2)14(3)12-15/h4-8,13-15,18H,1,9-12H2,2-3H3.
What are the key properties of N-(3,4-dimethylcyclohexyl)-2-prop-2-enylsulfanylaniline?
N-(3,4-dimethylcyclohexyl)-2-prop-2-enylsulfanylaniline has a molecular weight of 275.46 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylcyclohexyl)-2-prop-2-enylsulfanylaniline is sourced from PubChem (CID 64747196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).