[4-tert-butyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine

C15H31NS — CID 43529830

IUPAC[4-tert-butyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine
SMILESCC(C)CSC1CC(C(C)(C)C)CCC1CN
InChIInChI=1S/C15H31NS/c1-11(2)10-17-14-8-13(15(3,4)5)7-6-12(14)9-16/h11-14H,6-10,16H2,1-5H3
InChIKeyXLVFXDOKVMUXHV-UHFFFAOYSA-N
MW257.49 g/mol
LogP4.17
Rot. Bonds4

About [4-tert-butyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine

[4-tert-butyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine (PubChem CID 43529830) has the molecular formula C15H31NS and a molecular weight of 257.49 g/mol. Its IUPAC name is [4-tert-butyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-tert-butyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine
PubChem CID43529830
Molecular FormulaC15H31NS
Molecular Weight257.49 g/mol
Exact Mass257.22
IUPAC Name[4-tert-butyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine
SMILESCC(C)CSC1CC(C(C)(C)C)CCC1CN
InChIInChI=1S/C15H31NS/c1-11(2)10-17-14-8-13(15(3,4)5)7-6-12(14)9-16/h11-14H,6-10,16H2,1-5H3
InChIKeyXLVFXDOKVMUXHV-UHFFFAOYSA-N
XLogP4.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine?
The IUPAC name of [4-tert-butyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine (CID 43529830) is [4-tert-butyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine.
What is the SMILES notation for [4-tert-butyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine?
The canonical SMILES for [4-tert-butyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine is CC(C)CSC1CC(C(C)(C)C)CCC1CN.
What is the InChIKey of [4-tert-butyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine?
The InChIKey is XLVFXDOKVMUXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NS/c1-11(2)10-17-14-8-13(15(3,4)5)7-6-12(14)9-16/h11-14H,6-10,16H2,1-5H3.
What are the key properties of [4-tert-butyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine?
[4-tert-butyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine has a molecular weight of 257.49 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine is sourced from PubChem (CID 43529830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).