(E)-6-ethylsulfanyl-N-(2-methylpropyl)hept-3-en-2-imine

C13H25NS — CID 171739942

IUPAC(E)-6-ethylsulfanyl-N-(2-methylpropyl)hept-3-en-2-imine
SMILESCCSC(C)C/C=C/C(C)=N/CC(C)C
InChIInChI=1S/C13H25NS/c1-6-15-13(5)9-7-8-12(4)14-10-11(2)3/h7-8,11,13H,6,9-10H2,1-5H3/b8-7+,14-12+
InChIKeyMGGRPTXUYXKCJU-DZSZGWLZSA-N
MW227.42 g/mol
LogP4.19
Rot. Bonds7

About (E)-6-ethylsulfanyl-N-(2-methylpropyl)hept-3-en-2-imine

(E)-6-ethylsulfanyl-N-(2-methylpropyl)hept-3-en-2-imine (PubChem CID 171739942) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is (E)-6-ethylsulfanyl-N-(2-methylpropyl)hept-3-en-2-imine.

Molecular Properties

Compound Name(E)-6-ethylsulfanyl-N-(2-methylpropyl)hept-3-en-2-imine
PubChem CID171739942
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name(E)-6-ethylsulfanyl-N-(2-methylpropyl)hept-3-en-2-imine
SMILESCCSC(C)C/C=C/C(C)=N/CC(C)C
InChIInChI=1S/C13H25NS/c1-6-15-13(5)9-7-8-12(4)14-10-11(2)3/h7-8,11,13H,6,9-10H2,1-5H3/b8-7+,14-12+
InChIKeyMGGRPTXUYXKCJU-DZSZGWLZSA-N
XLogP4.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-N-methyl-2-methylsulfanylhept-4-en-3-imine
CID 90914787
6-(3-Methylsulfanylpropyl)-2,3-dihydropyridine
CID 89244056
3-Methyl-6-(2-methyl-4-methylsulfanylbutyl)-2,3-dihydropyridine
CID 91098994
(6E)-5-butan-2-yl-6-but-2-enylidene-2,3-dihydro-1,4-thiazine
CID 123212945
(6E)-5-butan-2-yl-6-prop-2-enylidene-2,3-dihydro-1,4-thiazine
CID 123616047
(E)-6-ethylsulfanyl-N-methylhept-3-en-2-imine
CID 139378591
(6E)-N-ethyl-6-(3-propan-2-ylsulfanylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine
CID 139572395
N-methyl-2,5-bis(methylsulfanyl)-4-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-imine
CID 141767880
ethane;2-[(E)-pent-1-enyl]-4,5-dihydro-1,3-thiazole
CID 143892380
ethane;(2E)-N-ethyl-2-ethylidenethiophen-3-imine
CID 144296091
(4Z)-N-ethyl-1-methylsulfanylhepta-4,6-dien-3-imine
CID 144752184
(2Z)-N-ethyl-2-(3-methylbutan-2-ylidene)thiophen-3-imine
CID 153342696

Frequently Asked Questions

What is the IUPAC name of (E)-6-ethylsulfanyl-N-(2-methylpropyl)hept-3-en-2-imine?
The IUPAC name of (E)-6-ethylsulfanyl-N-(2-methylpropyl)hept-3-en-2-imine (CID 171739942) is (E)-6-ethylsulfanyl-N-(2-methylpropyl)hept-3-en-2-imine.
What is the SMILES notation for (E)-6-ethylsulfanyl-N-(2-methylpropyl)hept-3-en-2-imine?
The canonical SMILES for (E)-6-ethylsulfanyl-N-(2-methylpropyl)hept-3-en-2-imine is CCSC(C)C/C=C/C(C)=N/CC(C)C.
What is the InChIKey of (E)-6-ethylsulfanyl-N-(2-methylpropyl)hept-3-en-2-imine?
The InChIKey is MGGRPTXUYXKCJU-DZSZGWLZSA-N. The full InChI is InChI=1S/C13H25NS/c1-6-15-13(5)9-7-8-12(4)14-10-11(2)3/h7-8,11,13H,6,9-10H2,1-5H3/b8-7+,14-12+.
What are the key properties of (E)-6-ethylsulfanyl-N-(2-methylpropyl)hept-3-en-2-imine?
(E)-6-ethylsulfanyl-N-(2-methylpropyl)hept-3-en-2-imine has a molecular weight of 227.42 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-ethylsulfanyl-N-(2-methylpropyl)hept-3-en-2-imine is sourced from PubChem (CID 171739942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).