4-isothiocyanato-1-methylsulfinylbut-1-ene

C6H9NOS2 — CID 11620

IUPAC4-isothiocyanato-1-methylsulfinylbut-1-ene
SMILESCS(=O)C=CCCN=C=S
InChIInChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3
InChIKeyQKGJFQMGPDVOQE-UHFFFAOYSA-N
MW175.28 g/mol
LogP1.37
Rot. Bonds4

About 4-isothiocyanato-1-methylsulfinylbut-1-ene

4-isothiocyanato-1-methylsulfinylbut-1-ene (PubChem CID 11620) has the molecular formula C6H9NOS2 and a molecular weight of 175.28 g/mol. Its IUPAC name is 4-isothiocyanato-1-methylsulfinylbut-1-ene.

Molecular Properties

Compound Name4-isothiocyanato-1-methylsulfinylbut-1-ene
PubChem CID11620
Molecular FormulaC6H9NOS2
Molecular Weight175.28 g/mol
Exact Mass175.01
IUPAC Name4-isothiocyanato-1-methylsulfinylbut-1-ene
SMILESCS(=O)C=CCCN=C=S
InChIInChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3
InChIKeyQKGJFQMGPDVOQE-UHFFFAOYSA-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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Related Compounds

Sulforaphen
CID 6433206
4-Methylthio-3-butenyl isothiocyanate
CID 103500
Raphasatin
CID 5368086
(E)-4-Isothiocyanato-1-(methylthio)-1-butene
CID 91699052
(E)-4-isothiocyanato-1-[(S)-methylsulfinyl]but-1-ene
CID 124389422
L-sulforaphen
CID 90479303
1-Isothiocyanato-4-methylsulfinylbut-1-ene
CID 73030513
4-Isothiocyanato-1-methylsulfonylbut-1-ene
CID 142711665
(E)-1-isothiocyanato-4-methylsulfinylbut-1-ene
CID 11615266
(E)-5-isothiocyanato-1-methylsulfanylpent-1-ene
CID 15543605
4-isothiocyanato-4-[(R)-methylsulfinyl]but-1-ene
CID 88136782
N-[(E)-4-methylsulfinylbut-3-enyl]ethenimine
CID 122450289

Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanato-1-methylsulfinylbut-1-ene?
The IUPAC name of 4-isothiocyanato-1-methylsulfinylbut-1-ene (CID 11620) is 4-isothiocyanato-1-methylsulfinylbut-1-ene.
What is the SMILES notation for 4-isothiocyanato-1-methylsulfinylbut-1-ene?
The canonical SMILES for 4-isothiocyanato-1-methylsulfinylbut-1-ene is CS(=O)C=CCCN=C=S.
What is the InChIKey of 4-isothiocyanato-1-methylsulfinylbut-1-ene?
The InChIKey is QKGJFQMGPDVOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3.
What are the key properties of 4-isothiocyanato-1-methylsulfinylbut-1-ene?
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 4-isothiocyanato-1-methylsulfinylbut-1-ene is sourced from PubChem (CID 11620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).