2-benzylsulfanyl-4-tert-butylcyclohexan-1-amine

C17H27NS — CID 64620611

IUPAC2-benzylsulfanyl-4-tert-butylcyclohexan-1-amine
SMILESCC(C)(C)C1CCC(N)C(SCc2ccccc2)C1
InChIInChI=1S/C17H27NS/c1-17(2,3)14-9-10-15(18)16(11-14)19-12-13-7-5-4-6-8-13/h4-8,14-16H,9-12,18H2,1-3H3
InChIKeyXWRDAIPXRVMGBI-UHFFFAOYSA-N
MW277.48 g/mol
LogP4.46
Rot. Bonds3

About 2-benzylsulfanyl-4-tert-butylcyclohexan-1-amine

2-benzylsulfanyl-4-tert-butylcyclohexan-1-amine (PubChem CID 64620611) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-tert-butylcyclohexan-1-amine.

Molecular Properties

Compound Name2-benzylsulfanyl-4-tert-butylcyclohexan-1-amine
PubChem CID64620611
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC Name2-benzylsulfanyl-4-tert-butylcyclohexan-1-amine
SMILESCC(C)(C)C1CCC(N)C(SCc2ccccc2)C1
InChIInChI=1S/C17H27NS/c1-17(2,3)14-9-10-15(18)16(11-14)19-12-13-7-5-4-6-8-13/h4-8,14-16H,9-12,18H2,1-3H3
InChIKeyXWRDAIPXRVMGBI-UHFFFAOYSA-N
XLogP4.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-tert-butylcyclohexan-1-amine?
The IUPAC name of 2-benzylsulfanyl-4-tert-butylcyclohexan-1-amine (CID 64620611) is 2-benzylsulfanyl-4-tert-butylcyclohexan-1-amine.
What is the SMILES notation for 2-benzylsulfanyl-4-tert-butylcyclohexan-1-amine?
The canonical SMILES for 2-benzylsulfanyl-4-tert-butylcyclohexan-1-amine is CC(C)(C)C1CCC(N)C(SCc2ccccc2)C1.
What is the InChIKey of 2-benzylsulfanyl-4-tert-butylcyclohexan-1-amine?
The InChIKey is XWRDAIPXRVMGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-17(2,3)14-9-10-15(18)16(11-14)19-12-13-7-5-4-6-8-13/h4-8,14-16H,9-12,18H2,1-3H3.
What are the key properties of 2-benzylsulfanyl-4-tert-butylcyclohexan-1-amine?
2-benzylsulfanyl-4-tert-butylcyclohexan-1-amine has a molecular weight of 277.48 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-tert-butylcyclohexan-1-amine is sourced from PubChem (CID 64620611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).