1-ethenyl-4-(isothiocyanatomethyl)benzene

C10H9NS — CID 101237387

IUPAC1-ethenyl-4-(isothiocyanatomethyl)benzene
SMILESC=Cc1ccc(CN=C=S)cc1
InChIInChI=1S/C10H9NS/c1-2-9-3-5-10(6-4-9)7-11-8-12/h2-6H,1,7H2
InChIKeyWSJWILCZQVROKV-UHFFFAOYSA-N
MW175.26 g/mol
LogP2.93
Rot. Bonds3

About 1-ethenyl-4-(isothiocyanatomethyl)benzene

1-ethenyl-4-(isothiocyanatomethyl)benzene (PubChem CID 101237387) has the molecular formula C10H9NS and a molecular weight of 175.26 g/mol. Its IUPAC name is 1-ethenyl-4-(isothiocyanatomethyl)benzene.

Molecular Properties

Compound Name1-ethenyl-4-(isothiocyanatomethyl)benzene
PubChem CID101237387
Molecular FormulaC10H9NS
Molecular Weight175.26 g/mol
Exact Mass175.05
IUPAC Name1-ethenyl-4-(isothiocyanatomethyl)benzene
SMILESC=Cc1ccc(CN=C=S)cc1
InChIInChI=1S/C10H9NS/c1-2-9-3-5-10(6-4-9)7-11-8-12/h2-6H,1,7H2
InChIKeyWSJWILCZQVROKV-UHFFFAOYSA-N
XLogP2.93
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 52.93
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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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-(isothiocyanatomethyl)benzene?
The IUPAC name of 1-ethenyl-4-(isothiocyanatomethyl)benzene (CID 101237387) is 1-ethenyl-4-(isothiocyanatomethyl)benzene.
What is the SMILES notation for 1-ethenyl-4-(isothiocyanatomethyl)benzene?
The canonical SMILES for 1-ethenyl-4-(isothiocyanatomethyl)benzene is C=Cc1ccc(CN=C=S)cc1.
What is the InChIKey of 1-ethenyl-4-(isothiocyanatomethyl)benzene?
The InChIKey is WSJWILCZQVROKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS/c1-2-9-3-5-10(6-4-9)7-11-8-12/h2-6H,1,7H2.
What are the key properties of 1-ethenyl-4-(isothiocyanatomethyl)benzene?
1-ethenyl-4-(isothiocyanatomethyl)benzene has a molecular weight of 175.26 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-(isothiocyanatomethyl)benzene is sourced from PubChem (CID 101237387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).