2-isothiocyanato-4-methylpent-1-ene

C7H11NS — CID 123940065

IUPAC2-isothiocyanato-4-methylpent-1-ene
SMILESC=C(CC(C)C)N=C=S
InChIInChI=1S/C7H11NS/c1-6(2)4-7(3)8-5-9/h6H,3-4H2,1-2H3
InChIKeyQEFKERAJHGEMSF-UHFFFAOYSA-N
MW141.24 g/mol
LogP2.65
Rot. Bonds3

About 2-isothiocyanato-4-methylpent-1-ene

2-isothiocyanato-4-methylpent-1-ene (PubChem CID 123940065) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is 2-isothiocyanato-4-methylpent-1-ene.

Molecular Properties

Compound Name2-isothiocyanato-4-methylpent-1-ene
PubChem CID123940065
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name2-isothiocyanato-4-methylpent-1-ene
SMILESC=C(CC(C)C)N=C=S
InChIInChI=1S/C7H11NS/c1-6(2)4-7(3)8-5-9/h6H,3-4H2,1-2H3
InChIKeyQEFKERAJHGEMSF-UHFFFAOYSA-N
XLogP2.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylpent-1-en-2-yl)methanimine
CID 90970765
N-[(3R)-3-methylpent-1-en-2-yl]methanimine
CID 163947990
2-Isothiocyanatopent-1-ene
CID 13429044
N-(4-methylpent-1-en-2-yl)methanimine
CID 60089867
2-Isothiocyanato-3-methylbut-1-ene
CID 71338168

Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanato-4-methylpent-1-ene?
The IUPAC name of 2-isothiocyanato-4-methylpent-1-ene (CID 123940065) is 2-isothiocyanato-4-methylpent-1-ene.
What is the SMILES notation for 2-isothiocyanato-4-methylpent-1-ene?
The canonical SMILES for 2-isothiocyanato-4-methylpent-1-ene is C=C(CC(C)C)N=C=S.
What is the InChIKey of 2-isothiocyanato-4-methylpent-1-ene?
The InChIKey is QEFKERAJHGEMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS/c1-6(2)4-7(3)8-5-9/h6H,3-4H2,1-2H3.
What are the key properties of 2-isothiocyanato-4-methylpent-1-ene?
2-isothiocyanato-4-methylpent-1-ene has a molecular weight of 141.24 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanato-4-methylpent-1-ene is sourced from PubChem (CID 123940065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).