N-(4-tert-butylcyclohexyl)-3-methylsulfanylaniline

C17H27NS — CID 28533619

IUPACN-(4-tert-butylcyclohexyl)-3-methylsulfanylaniline
SMILESCSc1cccc(NC2CCC(C(C)(C)C)CC2)c1
InChIInChI=1S/C17H27NS/c1-17(2,3)13-8-10-14(11-9-13)18-15-6-5-7-16(12-15)19-4/h5-7,12-14,18H,8-11H2,1-4H3
InChIKeyNLMSDZHYJBQAHL-UHFFFAOYSA-N
MW277.48 g/mol
LogP5.43
Rot. Bonds3

About N-(4-tert-butylcyclohexyl)-3-methylsulfanylaniline

N-(4-tert-butylcyclohexyl)-3-methylsulfanylaniline (PubChem CID 28533619) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is N-(4-tert-butylcyclohexyl)-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-(4-tert-butylcyclohexyl)-3-methylsulfanylaniline
PubChem CID28533619
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC NameN-(4-tert-butylcyclohexyl)-3-methylsulfanylaniline
SMILESCSc1cccc(NC2CCC(C(C)(C)C)CC2)c1
InChIInChI=1S/C17H27NS/c1-17(2,3)13-8-10-14(11-9-13)18-15-6-5-7-16(12-15)19-4/h5-7,12-14,18H,8-11H2,1-4H3
InChIKeyNLMSDZHYJBQAHL-UHFFFAOYSA-N
XLogP5.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.48
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylcyclohexyl)-3-methylsulfanylaniline?
The IUPAC name of N-(4-tert-butylcyclohexyl)-3-methylsulfanylaniline (CID 28533619) is N-(4-tert-butylcyclohexyl)-3-methylsulfanylaniline.
What is the SMILES notation for N-(4-tert-butylcyclohexyl)-3-methylsulfanylaniline?
The canonical SMILES for N-(4-tert-butylcyclohexyl)-3-methylsulfanylaniline is CSc1cccc(NC2CCC(C(C)(C)C)CC2)c1.
What is the InChIKey of N-(4-tert-butylcyclohexyl)-3-methylsulfanylaniline?
The InChIKey is NLMSDZHYJBQAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-17(2,3)13-8-10-14(11-9-13)18-15-6-5-7-16(12-15)19-4/h5-7,12-14,18H,8-11H2,1-4H3.
What are the key properties of N-(4-tert-butylcyclohexyl)-3-methylsulfanylaniline?
N-(4-tert-butylcyclohexyl)-3-methylsulfanylaniline has a molecular weight of 277.48 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylcyclohexyl)-3-methylsulfanylaniline is sourced from PubChem (CID 28533619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).