4-isothiocyanato-1-methylsulfonylbut-1-ene

C6H9NO2S2 — CID 142711665

IUPAC4-isothiocyanato-1-methylsulfonylbut-1-ene
SMILESCS(=O)(=O)C=CCCN=C=S
InChIInChI=1S/C6H9NO2S2/c1-11(8,9)5-3-2-4-7-6-10/h3,5H,2,4H2,1H3
InChIKeyMRYHGPUCPMWCPH-UHFFFAOYSA-N
MW191.28 g/mol
LogP1.04
Rot. Bonds4

About 4-isothiocyanato-1-methylsulfonylbut-1-ene

4-isothiocyanato-1-methylsulfonylbut-1-ene (PubChem CID 142711665) has the molecular formula C6H9NO2S2 and a molecular weight of 191.28 g/mol. Its IUPAC name is 4-isothiocyanato-1-methylsulfonylbut-1-ene.

Molecular Properties

Compound Name4-isothiocyanato-1-methylsulfonylbut-1-ene
PubChem CID142711665
Molecular FormulaC6H9NO2S2
Molecular Weight191.28 g/mol
Exact Mass191.01
IUPAC Name4-isothiocyanato-1-methylsulfonylbut-1-ene
SMILESCS(=O)(=O)C=CCCN=C=S
InChIInChI=1S/C6H9NO2S2/c1-11(8,9)5-3-2-4-7-6-10/h3,5H,2,4H2,1H3
InChIKeyMRYHGPUCPMWCPH-UHFFFAOYSA-N
XLogP1.04
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-isothiocyanato-1-methylsulfonylbut-1-ene?
The IUPAC name of 4-isothiocyanato-1-methylsulfonylbut-1-ene (CID 142711665) is 4-isothiocyanato-1-methylsulfonylbut-1-ene.
What is the SMILES notation for 4-isothiocyanato-1-methylsulfonylbut-1-ene?
The canonical SMILES for 4-isothiocyanato-1-methylsulfonylbut-1-ene is CS(=O)(=O)C=CCCN=C=S.
What is the InChIKey of 4-isothiocyanato-1-methylsulfonylbut-1-ene?
The InChIKey is MRYHGPUCPMWCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S2/c1-11(8,9)5-3-2-4-7-6-10/h3,5H,2,4H2,1H3.
What are the key properties of 4-isothiocyanato-1-methylsulfonylbut-1-ene?
4-isothiocyanato-1-methylsulfonylbut-1-ene has a molecular weight of 191.28 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanato-1-methylsulfonylbut-1-ene is sourced from PubChem (CID 142711665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).