(E)-6-ethylsulfanyl-N-propan-2-ylhept-3-en-2-imine

C12H23NS — CID 165372336

IUPAC(E)-6-ethylsulfanyl-N-propan-2-ylhept-3-en-2-imine
SMILESCCSC(C)C/C=C/C(C)=N/C(C)C
InChIInChI=1S/C12H23NS/c1-6-14-12(5)9-7-8-11(4)13-10(2)3/h7-8,10,12H,6,9H2,1-5H3/b8-7+,13-11+
InChIKeyUNXGGBPJYHZDHQ-IGOCJVNJSA-N
MW213.39 g/mol
LogP3.94
Rot. Bonds6

About (E)-6-ethylsulfanyl-N-propan-2-ylhept-3-en-2-imine

(E)-6-ethylsulfanyl-N-propan-2-ylhept-3-en-2-imine (PubChem CID 165372336) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is (E)-6-ethylsulfanyl-N-propan-2-ylhept-3-en-2-imine.

Molecular Properties

Compound Name(E)-6-ethylsulfanyl-N-propan-2-ylhept-3-en-2-imine
PubChem CID165372336
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name(E)-6-ethylsulfanyl-N-propan-2-ylhept-3-en-2-imine
SMILESCCSC(C)C/C=C/C(C)=N/C(C)C
InChIInChI=1S/C12H23NS/c1-6-14-12(5)9-7-8-11(4)13-10(2)3/h7-8,10,12H,6,9H2,1-5H3/b8-7+,13-11+
InChIKeyUNXGGBPJYHZDHQ-IGOCJVNJSA-N
XLogP3.94
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6-fluoro-N-methyl-2-methylsulfanylhept-4-en-3-imine
CID 90914787
5,7-Dimethyl-2,3-dihydro-1,4-thiazepine
CID 20761822
2-(Pentylsulfanylmethyl)-2,3-dihydropyridine
CID 67904173
2-(Methylsulfanylmethyl)-2,3-dihydropyridine
CID 70055439
6-(3-Methylsulfanylpropyl)-2,3-dihydropyridine
CID 89244056
4-[(Z)-but-1-enyl]-2-methyl-4,5-dihydro-1,3-thiazole
CID 121327428
N-methyl-1-methylsulfanylhepta-4,6-dien-3-imine
CID 123333106
(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
5-[(Z)-but-2-enyl]-2,4-dimethyl-4,5-dihydro-1,3-thiazole;ethane;ethene
CID 141771732
ethane;2-[(E)-pent-1-enyl]-4,5-dihydro-1,3-thiazole
CID 143892380
ethane;(2E)-N-ethyl-2-ethylidenethiophen-3-imine
CID 144296091

Frequently Asked Questions

What is the IUPAC name of (E)-6-ethylsulfanyl-N-propan-2-ylhept-3-en-2-imine?
The IUPAC name of (E)-6-ethylsulfanyl-N-propan-2-ylhept-3-en-2-imine (CID 165372336) is (E)-6-ethylsulfanyl-N-propan-2-ylhept-3-en-2-imine.
What is the SMILES notation for (E)-6-ethylsulfanyl-N-propan-2-ylhept-3-en-2-imine?
The canonical SMILES for (E)-6-ethylsulfanyl-N-propan-2-ylhept-3-en-2-imine is CCSC(C)C/C=C/C(C)=N/C(C)C.
What is the InChIKey of (E)-6-ethylsulfanyl-N-propan-2-ylhept-3-en-2-imine?
The InChIKey is UNXGGBPJYHZDHQ-IGOCJVNJSA-N. The full InChI is InChI=1S/C12H23NS/c1-6-14-12(5)9-7-8-11(4)13-10(2)3/h7-8,10,12H,6,9H2,1-5H3/b8-7+,13-11+.
What are the key properties of (E)-6-ethylsulfanyl-N-propan-2-ylhept-3-en-2-imine?
(E)-6-ethylsulfanyl-N-propan-2-ylhept-3-en-2-imine has a molecular weight of 213.39 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-ethylsulfanyl-N-propan-2-ylhept-3-en-2-imine is sourced from PubChem (CID 165372336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).