(Z)-N-(2-ethylsulfanyl-5-methyl-2,3-dihydrothiophen-4-yl)hex-4-en-3-imine

C13H21NS2 — CID 123368446

IUPAC(Z)-N-(2-ethylsulfanyl-5-methyl-2,3-dihydrothiophen-4-yl)hex-4-en-3-imine
SMILESC/C=C\C(CC)=N\C1=C(C)SC(SCC)C1
InChIInChI=1S/C13H21NS2/c1-5-8-11(6-2)14-12-9-13(15-7-3)16-10(12)4/h5,8,13H,6-7,9H2,1-4H3/b8-5-,14-11+
InChIKeyIQSDDRNIRDEPAS-YRMULJSUSA-N
MW255.45 g/mol
LogP4.86
Rot. Bonds5

About (Z)-N-(2-ethylsulfanyl-5-methyl-2,3-dihydrothiophen-4-yl)hex-4-en-3-imine

(Z)-N-(2-ethylsulfanyl-5-methyl-2,3-dihydrothiophen-4-yl)hex-4-en-3-imine (PubChem CID 123368446) has the molecular formula C13H21NS2 and a molecular weight of 255.45 g/mol. Its IUPAC name is (Z)-N-(2-ethylsulfanyl-5-methyl-2,3-dihydrothiophen-4-yl)hex-4-en-3-imine.

Molecular Properties

Compound Name(Z)-N-(2-ethylsulfanyl-5-methyl-2,3-dihydrothiophen-4-yl)hex-4-en-3-imine
PubChem CID123368446
Molecular FormulaC13H21NS2
Molecular Weight255.45 g/mol
Exact Mass255.11
IUPAC Name(Z)-N-(2-ethylsulfanyl-5-methyl-2,3-dihydrothiophen-4-yl)hex-4-en-3-imine
SMILESC/C=C\C(CC)=N\C1=C(C)SC(SCC)C1
InChIInChI=1S/C13H21NS2/c1-5-8-11(6-2)14-12-9-13(15-7-3)16-10(12)4/h5,8,13H,6-7,9H2,1-4H3/b8-5-,14-11+
InChIKeyIQSDDRNIRDEPAS-YRMULJSUSA-N
XLogP4.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.45
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-2-[(E)-2-(2,2-dimethylpropylsulfanyl)ethenyl]-3H-pyrrole
CID 58263591
5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-3H-pyrrole
CID 76749600
(E)-6-ethylsulfanyl-N-methylhept-3-en-2-imine
CID 139378591

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-ethylsulfanyl-5-methyl-2,3-dihydrothiophen-4-yl)hex-4-en-3-imine?
The IUPAC name of (Z)-N-(2-ethylsulfanyl-5-methyl-2,3-dihydrothiophen-4-yl)hex-4-en-3-imine (CID 123368446) is (Z)-N-(2-ethylsulfanyl-5-methyl-2,3-dihydrothiophen-4-yl)hex-4-en-3-imine.
What is the SMILES notation for (Z)-N-(2-ethylsulfanyl-5-methyl-2,3-dihydrothiophen-4-yl)hex-4-en-3-imine?
The canonical SMILES for (Z)-N-(2-ethylsulfanyl-5-methyl-2,3-dihydrothiophen-4-yl)hex-4-en-3-imine is C/C=C\C(CC)=N\C1=C(C)SC(SCC)C1.
What is the InChIKey of (Z)-N-(2-ethylsulfanyl-5-methyl-2,3-dihydrothiophen-4-yl)hex-4-en-3-imine?
The InChIKey is IQSDDRNIRDEPAS-YRMULJSUSA-N. The full InChI is InChI=1S/C13H21NS2/c1-5-8-11(6-2)14-12-9-13(15-7-3)16-10(12)4/h5,8,13H,6-7,9H2,1-4H3/b8-5-,14-11+.
What are the key properties of (Z)-N-(2-ethylsulfanyl-5-methyl-2,3-dihydrothiophen-4-yl)hex-4-en-3-imine?
(Z)-N-(2-ethylsulfanyl-5-methyl-2,3-dihydrothiophen-4-yl)hex-4-en-3-imine has a molecular weight of 255.45 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-ethylsulfanyl-5-methyl-2,3-dihydrothiophen-4-yl)hex-4-en-3-imine is sourced from PubChem (CID 123368446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).