2-isothiocyanato-1-phenyl-3-prop-2-enylbenzene

C16H13NS — CID 87996745

IUPAC2-isothiocyanato-1-phenyl-3-prop-2-enylbenzene
SMILESC=CCc1cccc(-c2ccccc2)c1N=C=S
InChIInChI=1S/C16H13NS/c1-2-7-14-10-6-11-15(16(14)17-12-18)13-8-4-3-5-9-13/h2-6,8-11H,1,7H2
InChIKeyHHCWZFGWNXSYDI-UHFFFAOYSA-N
MW251.35 g/mol
LogP4.82
Rot. Bonds4

About 2-isothiocyanato-1-phenyl-3-prop-2-enylbenzene

2-isothiocyanato-1-phenyl-3-prop-2-enylbenzene (PubChem CID 87996745) has the molecular formula C16H13NS and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-isothiocyanato-1-phenyl-3-prop-2-enylbenzene.

Molecular Properties

Compound Name2-isothiocyanato-1-phenyl-3-prop-2-enylbenzene
PubChem CID87996745
Molecular FormulaC16H13NS
Molecular Weight251.35 g/mol
Exact Mass251.08
IUPAC Name2-isothiocyanato-1-phenyl-3-prop-2-enylbenzene
SMILESC=CCc1cccc(-c2ccccc2)c1N=C=S
InChIInChI=1S/C16H13NS/c1-2-7-14-10-6-11-15(16(14)17-12-18)13-8-4-3-5-9-13/h2-6,8-11H,1,7H2
InChIKeyHHCWZFGWNXSYDI-UHFFFAOYSA-N
XLogP4.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanato-1-phenyl-3-prop-2-enylbenzene?
The IUPAC name of 2-isothiocyanato-1-phenyl-3-prop-2-enylbenzene (CID 87996745) is 2-isothiocyanato-1-phenyl-3-prop-2-enylbenzene.
What is the SMILES notation for 2-isothiocyanato-1-phenyl-3-prop-2-enylbenzene?
The canonical SMILES for 2-isothiocyanato-1-phenyl-3-prop-2-enylbenzene is C=CCc1cccc(-c2ccccc2)c1N=C=S.
What is the InChIKey of 2-isothiocyanato-1-phenyl-3-prop-2-enylbenzene?
The InChIKey is HHCWZFGWNXSYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NS/c1-2-7-14-10-6-11-15(16(14)17-12-18)13-8-4-3-5-9-13/h2-6,8-11H,1,7H2.
What are the key properties of 2-isothiocyanato-1-phenyl-3-prop-2-enylbenzene?
2-isothiocyanato-1-phenyl-3-prop-2-enylbenzene has a molecular weight of 251.35 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanato-1-phenyl-3-prop-2-enylbenzene is sourced from PubChem (CID 87996745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).