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

C6H9NOS2 — CID 6433206

IUPAC(E)-4-isothiocyanato-1-methylsulfinylbut-1-ene
SMILESCS(=O)/C=C/CCN=C=S
InChIInChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+
InChIKeyQKGJFQMGPDVOQE-HWKANZROSA-N
MW175.28 g/mol
LogP1.37
Rot. Bonds4

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

(E)-4-isothiocyanato-1-methylsulfinylbut-1-ene (PubChem CID 6433206) has the molecular formula C6H9NOS2 and a molecular weight of 175.28 g/mol. Its IUPAC name is (E)-4-isothiocyanato-1-methylsulfinylbut-1-ene.

Molecular Properties

Compound Name(E)-4-isothiocyanato-1-methylsulfinylbut-1-ene
PubChem CID6433206
Molecular FormulaC6H9NOS2
Molecular Weight175.28 g/mol
Exact Mass175.01
IUPAC Name(E)-4-isothiocyanato-1-methylsulfinylbut-1-ene
SMILESCS(=O)/C=C/CCN=C=S
InChIInChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+
InChIKeyQKGJFQMGPDVOQE-HWKANZROSA-N
XLogP1.37
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 51.37
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-isothiocyanato-1-methylsulfinylbut-1-ene?
The IUPAC name of (E)-4-isothiocyanato-1-methylsulfinylbut-1-ene (CID 6433206) is (E)-4-isothiocyanato-1-methylsulfinylbut-1-ene.
What is the SMILES notation for (E)-4-isothiocyanato-1-methylsulfinylbut-1-ene?
The canonical SMILES for (E)-4-isothiocyanato-1-methylsulfinylbut-1-ene is CS(=O)/C=C/CCN=C=S.
What is the InChIKey of (E)-4-isothiocyanato-1-methylsulfinylbut-1-ene?
The InChIKey is QKGJFQMGPDVOQE-HWKANZROSA-N. The full InChI is InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+.
What are the key properties of (E)-4-isothiocyanato-1-methylsulfinylbut-1-ene?
(E)-4-isothiocyanato-1-methylsulfinylbut-1-ene has a molecular weight of 175.28 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-isothiocyanato-1-methylsulfinylbut-1-ene is sourced from PubChem (CID 6433206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).