(E)-1-isothiocyanato-4-methylsulfanylbut-1-ene

C6H9NS2 — CID 23118326

IUPAC(E)-1-isothiocyanato-4-methylsulfanylbut-1-ene
SMILESCSCC/C=C/N=C=S
InChIInChI=1S/C6H9NS2/c1-9-5-3-2-4-7-6-8/h2,4H,3,5H2,1H3/b4-2+
InChIKeyWUWOBYZUQAUUMS-DUXPYHPUSA-N
MW159.28 g/mol
LogP2.36
Rot. Bonds4

About (E)-1-isothiocyanato-4-methylsulfanylbut-1-ene

(E)-1-isothiocyanato-4-methylsulfanylbut-1-ene (PubChem CID 23118326) has the molecular formula C6H9NS2 and a molecular weight of 159.28 g/mol. Its IUPAC name is (E)-1-isothiocyanato-4-methylsulfanylbut-1-ene.

Molecular Properties

Compound Name(E)-1-isothiocyanato-4-methylsulfanylbut-1-ene
PubChem CID23118326
Molecular FormulaC6H9NS2
Molecular Weight159.28 g/mol
Exact Mass159.02
IUPAC Name(E)-1-isothiocyanato-4-methylsulfanylbut-1-ene
SMILESCSCC/C=C/N=C=S
InChIInChI=1S/C6H9NS2/c1-9-5-3-2-4-7-6-8/h2,4H,3,5H2,1H3/b4-2+
InChIKeyWUWOBYZUQAUUMS-DUXPYHPUSA-N
XLogP2.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methylthio-3-butenyl isothiocyanate
CID 103500
Raphasatin
CID 5368086
(E)-4-Isothiocyanato-1-(methylthio)-1-butene
CID 91699052
1-Isothiocyanato-4-methylsulfinylbut-1-ene
CID 73030513
Methylthiobutenyl isothiocyanate
CID 74018130
4-Methylthio-(3z)-butenyl isothiocyanate
CID 129847952
5-Methylthiopentenyl isothiocyanate
CID 129848014
(E)-1-isothiocyanato-4-methylsulfinylbut-1-ene
CID 11615266
6-ethyl-6H-1,3-thiazine
CID 117881268
(Z)-4-(methylideneamino)-3-methylsulfanylbut-3-ene-2-thiol
CID 155264952
N-[(1Z,4Z)-5-ethylsulfanylpenta-1,4-dienyl]methanimine
CID 167287537

Frequently Asked Questions

What is the IUPAC name of (E)-1-isothiocyanato-4-methylsulfanylbut-1-ene?
The IUPAC name of (E)-1-isothiocyanato-4-methylsulfanylbut-1-ene (CID 23118326) is (E)-1-isothiocyanato-4-methylsulfanylbut-1-ene.
What is the SMILES notation for (E)-1-isothiocyanato-4-methylsulfanylbut-1-ene?
The canonical SMILES for (E)-1-isothiocyanato-4-methylsulfanylbut-1-ene is CSCC/C=C/N=C=S.
What is the InChIKey of (E)-1-isothiocyanato-4-methylsulfanylbut-1-ene?
The InChIKey is WUWOBYZUQAUUMS-DUXPYHPUSA-N. The full InChI is InChI=1S/C6H9NS2/c1-9-5-3-2-4-7-6-8/h2,4H,3,5H2,1H3/b4-2+.
What are the key properties of (E)-1-isothiocyanato-4-methylsulfanylbut-1-ene?
(E)-1-isothiocyanato-4-methylsulfanylbut-1-ene has a molecular weight of 159.28 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-isothiocyanato-4-methylsulfanylbut-1-ene is sourced from PubChem (CID 23118326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).