(E)-2-(2,2-dimethylbutylsulfanyl)-N-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)ethenamine

C16H27NS — CID 134479501

IUPAC(E)-2-(2,2-dimethylbutylsulfanyl)-N-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)ethenamine
SMILESCCC(C)(C)CS/C(=C/NC)C1=C(C)C=CCC1
InChIInChI=1S/C16H27NS/c1-6-16(3,4)12-18-15(11-17-5)14-10-8-7-9-13(14)2/h7,9,11,17H,6,8,10,12H2,1-5H3/b15-11+
InChIKeyITBAUZLZYFGQOX-RVDMUPIBSA-N
MW265.47 g/mol
LogP4.88
Rot. Bonds6

About (E)-2-(2,2-dimethylbutylsulfanyl)-N-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)ethenamine

(E)-2-(2,2-dimethylbutylsulfanyl)-N-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)ethenamine (PubChem CID 134479501) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is (E)-2-(2,2-dimethylbutylsulfanyl)-N-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)ethenamine.

Molecular Properties

Compound Name(E)-2-(2,2-dimethylbutylsulfanyl)-N-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)ethenamine
PubChem CID134479501
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC Name(E)-2-(2,2-dimethylbutylsulfanyl)-N-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)ethenamine
SMILESCCC(C)(C)CS/C(=C/NC)C1=C(C)C=CCC1
InChIInChI=1S/C16H27NS/c1-6-16(3,4)12-18-15(11-17-5)14-10-8-7-9-13(14)2/h7,9,11,17H,6,8,10,12H2,1-5H3/b15-11+
InChIKeyITBAUZLZYFGQOX-RVDMUPIBSA-N
XLogP4.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,2-dimethylbutylsulfanyl)-N-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)ethenamine?
The IUPAC name of (E)-2-(2,2-dimethylbutylsulfanyl)-N-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)ethenamine (CID 134479501) is (E)-2-(2,2-dimethylbutylsulfanyl)-N-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)ethenamine.
What is the SMILES notation for (E)-2-(2,2-dimethylbutylsulfanyl)-N-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)ethenamine?
The canonical SMILES for (E)-2-(2,2-dimethylbutylsulfanyl)-N-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)ethenamine is CCC(C)(C)CS/C(=C/NC)C1=C(C)C=CCC1.
What is the InChIKey of (E)-2-(2,2-dimethylbutylsulfanyl)-N-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)ethenamine?
The InChIKey is ITBAUZLZYFGQOX-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H27NS/c1-6-16(3,4)12-18-15(11-17-5)14-10-8-7-9-13(14)2/h7,9,11,17H,6,8,10,12H2,1-5H3/b15-11+.
What are the key properties of (E)-2-(2,2-dimethylbutylsulfanyl)-N-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)ethenamine?
(E)-2-(2,2-dimethylbutylsulfanyl)-N-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)ethenamine has a molecular weight of 265.47 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,2-dimethylbutylsulfanyl)-N-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)ethenamine is sourced from PubChem (CID 134479501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).