1-isothiocyanato-4-methylsulfanylbut-2-ene

C6H9NS2 — CID 91280696

IUPAC1-isothiocyanato-4-methylsulfanylbut-2-ene
SMILESCSCC=CCN=C=S
InChIInChI=1S/C6H9NS2/c1-9-5-3-2-4-7-6-8/h2-3H,4-5H2,1H3
InChIKeyCPPMRRMYUIPCFT-UHFFFAOYSA-N
MW159.28 g/mol
LogP2.01
Rot. Bonds4

About 1-isothiocyanato-4-methylsulfanylbut-2-ene

1-isothiocyanato-4-methylsulfanylbut-2-ene (PubChem CID 91280696) has the molecular formula C6H9NS2 and a molecular weight of 159.28 g/mol. Its IUPAC name is 1-isothiocyanato-4-methylsulfanylbut-2-ene.

Molecular Properties

Compound Name1-isothiocyanato-4-methylsulfanylbut-2-ene
PubChem CID91280696
Molecular FormulaC6H9NS2
Molecular Weight159.28 g/mol
Exact Mass159.02
IUPAC Name1-isothiocyanato-4-methylsulfanylbut-2-ene
SMILESCSCC=CCN=C=S
InChIInChI=1S/C6H9NS2/c1-9-5-3-2-4-7-6-8/h2-3H,4-5H2,1H3
InChIKeyCPPMRRMYUIPCFT-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-isothiocyanato-4-methylsulfanylbut-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-4-methylsulfanylbut-2-ene?
The IUPAC name of 1-isothiocyanato-4-methylsulfanylbut-2-ene (CID 91280696) is 1-isothiocyanato-4-methylsulfanylbut-2-ene.
What is the SMILES notation for 1-isothiocyanato-4-methylsulfanylbut-2-ene?
The canonical SMILES for 1-isothiocyanato-4-methylsulfanylbut-2-ene is CSCC=CCN=C=S.
What is the InChIKey of 1-isothiocyanato-4-methylsulfanylbut-2-ene?
The InChIKey is CPPMRRMYUIPCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS2/c1-9-5-3-2-4-7-6-8/h2-3H,4-5H2,1H3.
What are the key properties of 1-isothiocyanato-4-methylsulfanylbut-2-ene?
1-isothiocyanato-4-methylsulfanylbut-2-ene has a molecular weight of 159.28 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-4-methylsulfanylbut-2-ene is sourced from PubChem (CID 91280696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).