N-(3-ethylsulfanylbut-2-en-2-yl)butan-2-imine

C10H19NS — CID 131844754

IUPACN-(3-ethylsulfanylbut-2-en-2-yl)butan-2-imine
SMILESCCSC(C)=C(C)/N=C(\C)CC
InChIInChI=1S/C10H19NS/c1-6-8(3)11-9(4)10(5)12-7-2/h6-7H2,1-5H3/b10-9?,11-8+
InChIKeyAJRCOJMALXSWMK-QTWYJFSGSA-N
MW185.34 g/mol
LogP3.86
Rot. Bonds4

About N-(3-ethylsulfanylbut-2-en-2-yl)butan-2-imine

N-(3-ethylsulfanylbut-2-en-2-yl)butan-2-imine (PubChem CID 131844754) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is N-(3-ethylsulfanylbut-2-en-2-yl)butan-2-imine.

Molecular Properties

Compound NameN-(3-ethylsulfanylbut-2-en-2-yl)butan-2-imine
PubChem CID131844754
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC NameN-(3-ethylsulfanylbut-2-en-2-yl)butan-2-imine
SMILESCCSC(C)=C(C)/N=C(\C)CC
InChIInChI=1S/C10H19NS/c1-6-8(3)11-9(4)10(5)12-7-2/h6-7H2,1-5H3/b10-9?,11-8+
InChIKeyAJRCOJMALXSWMK-QTWYJFSGSA-N
XLogP3.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanylbut-2-en-2-yl)butan-2-imine?
The IUPAC name of N-(3-ethylsulfanylbut-2-en-2-yl)butan-2-imine (CID 131844754) is N-(3-ethylsulfanylbut-2-en-2-yl)butan-2-imine.
What is the SMILES notation for N-(3-ethylsulfanylbut-2-en-2-yl)butan-2-imine?
The canonical SMILES for N-(3-ethylsulfanylbut-2-en-2-yl)butan-2-imine is CCSC(C)=C(C)/N=C(\C)CC.
What is the InChIKey of N-(3-ethylsulfanylbut-2-en-2-yl)butan-2-imine?
The InChIKey is AJRCOJMALXSWMK-QTWYJFSGSA-N. The full InChI is InChI=1S/C10H19NS/c1-6-8(3)11-9(4)10(5)12-7-2/h6-7H2,1-5H3/b10-9?,11-8+.
What are the key properties of N-(3-ethylsulfanylbut-2-en-2-yl)butan-2-imine?
N-(3-ethylsulfanylbut-2-en-2-yl)butan-2-imine has a molecular weight of 185.34 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfanylbut-2-en-2-yl)butan-2-imine is sourced from PubChem (CID 131844754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).