(E)-5-isothiocyanato-1-methylsulfanylpent-1-ene

C7H11NS2 — CID 15543605

IUPAC(E)-5-isothiocyanato-1-methylsulfanylpent-1-ene
SMILESCS/C=C/CCCN=C=S
InChIInChI=1S/C7H11NS2/c1-10-6-4-2-3-5-8-7-9/h4,6H,2-3,5H2,1H3/b6-4+
InChIKeyRPSHCLRBOCARPL-GQCTYLIASA-N
MW173.31 g/mol
LogP2.75
Rot. Bonds5

About (E)-5-isothiocyanato-1-methylsulfanylpent-1-ene

(E)-5-isothiocyanato-1-methylsulfanylpent-1-ene (PubChem CID 15543605) has the molecular formula C7H11NS2 and a molecular weight of 173.31 g/mol. Its IUPAC name is (E)-5-isothiocyanato-1-methylsulfanylpent-1-ene.

Molecular Properties

Compound Name(E)-5-isothiocyanato-1-methylsulfanylpent-1-ene
PubChem CID15543605
Molecular FormulaC7H11NS2
Molecular Weight173.31 g/mol
Exact Mass173.03
IUPAC Name(E)-5-isothiocyanato-1-methylsulfanylpent-1-ene
SMILESCS/C=C/CCCN=C=S
InChIInChI=1S/C7H11NS2/c1-10-6-4-2-3-5-8-7-9/h4,6H,2-3,5H2,1H3/b6-4+
InChIKeyRPSHCLRBOCARPL-GQCTYLIASA-N
XLogP2.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.31
LogP ≤ 52.75
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)-5-isothiocyanato-1-methylsulfanylpent-1-ene?
The IUPAC name of (E)-5-isothiocyanato-1-methylsulfanylpent-1-ene (CID 15543605) is (E)-5-isothiocyanato-1-methylsulfanylpent-1-ene.
What is the SMILES notation for (E)-5-isothiocyanato-1-methylsulfanylpent-1-ene?
The canonical SMILES for (E)-5-isothiocyanato-1-methylsulfanylpent-1-ene is CS/C=C/CCCN=C=S.
What is the InChIKey of (E)-5-isothiocyanato-1-methylsulfanylpent-1-ene?
The InChIKey is RPSHCLRBOCARPL-GQCTYLIASA-N. The full InChI is InChI=1S/C7H11NS2/c1-10-6-4-2-3-5-8-7-9/h4,6H,2-3,5H2,1H3/b6-4+.
What are the key properties of (E)-5-isothiocyanato-1-methylsulfanylpent-1-ene?
(E)-5-isothiocyanato-1-methylsulfanylpent-1-ene has a molecular weight of 173.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-isothiocyanato-1-methylsulfanylpent-1-ene is sourced from PubChem (CID 15543605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).