(1E)-6-methyl-13-thia-15-azabicyclo[10.3.1]hexadec-1-ene-14-carbonitrile

C16H26N2S — CID 166975241

IUPAC(1E)-6-methyl-13-thia-15-azabicyclo[10.3.1]hexadec-1-ene-14-carbonitrile
SMILESCC1CCC/C=C2\CC(CCCCC1)SC(C#N)N2
InChIInChI=1S/C16H26N2S/c1-13-7-3-2-4-10-15-11-14(9-6-5-8-13)18-16(12-17)19-15/h9,13,15-16,18H,2-8,10-11H2,1H3/b14-9+
InChIKeyKPJWFPPTGROWGW-NTEUORMPSA-N
MW278.46 g/mol
LogP4.59
Rot. Bonds

About (1E)-6-methyl-13-thia-15-azabicyclo[10.3.1]hexadec-1-ene-14-carbonitrile

(1E)-6-methyl-13-thia-15-azabicyclo[10.3.1]hexadec-1-ene-14-carbonitrile (PubChem CID 166975241) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is (1E)-6-methyl-13-thia-15-azabicyclo[10.3.1]hexadec-1-ene-14-carbonitrile.

Molecular Properties

Compound Name(1E)-6-methyl-13-thia-15-azabicyclo[10.3.1]hexadec-1-ene-14-carbonitrile
PubChem CID166975241
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name(1E)-6-methyl-13-thia-15-azabicyclo[10.3.1]hexadec-1-ene-14-carbonitrile
SMILESCC1CCC/C=C2\CC(CCCCC1)SC(C#N)N2
InChIInChI=1S/C16H26N2S/c1-13-7-3-2-4-10-15-11-14(9-6-5-8-13)18-16(12-17)19-15/h9,13,15-16,18H,2-8,10-11H2,1H3/b14-9+
InChIKeyKPJWFPPTGROWGW-NTEUORMPSA-N
XLogP4.59
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(7-Methyl-2,3,4,5-tetrahydrothiepin-2-yl)piperidine
CID 123393048
5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine
CID 134568497
2-Methyl-10-propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene
CID 143716433
10-Methyl-2-propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene
CID 143716575
2-Propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene
CID 143716576
5-methyl-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine
CID 146358934

Frequently Asked Questions

What is the IUPAC name of (1E)-6-methyl-13-thia-15-azabicyclo[10.3.1]hexadec-1-ene-14-carbonitrile?
The IUPAC name of (1E)-6-methyl-13-thia-15-azabicyclo[10.3.1]hexadec-1-ene-14-carbonitrile (CID 166975241) is (1E)-6-methyl-13-thia-15-azabicyclo[10.3.1]hexadec-1-ene-14-carbonitrile.
What is the SMILES notation for (1E)-6-methyl-13-thia-15-azabicyclo[10.3.1]hexadec-1-ene-14-carbonitrile?
The canonical SMILES for (1E)-6-methyl-13-thia-15-azabicyclo[10.3.1]hexadec-1-ene-14-carbonitrile is CC1CCC/C=C2\CC(CCCCC1)SC(C#N)N2.
What is the InChIKey of (1E)-6-methyl-13-thia-15-azabicyclo[10.3.1]hexadec-1-ene-14-carbonitrile?
The InChIKey is KPJWFPPTGROWGW-NTEUORMPSA-N. The full InChI is InChI=1S/C16H26N2S/c1-13-7-3-2-4-10-15-11-14(9-6-5-8-13)18-16(12-17)19-15/h9,13,15-16,18H,2-8,10-11H2,1H3/b14-9+.
What are the key properties of (1E)-6-methyl-13-thia-15-azabicyclo[10.3.1]hexadec-1-ene-14-carbonitrile?
(1E)-6-methyl-13-thia-15-azabicyclo[10.3.1]hexadec-1-ene-14-carbonitrile has a molecular weight of 278.46 g/mol, XLogP of 4.59, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-6-methyl-13-thia-15-azabicyclo[10.3.1]hexadec-1-ene-14-carbonitrile is sourced from PubChem (CID 166975241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).