3-isothiocyanato-6-phenyl-3-prop-2-enylcyclohexa-1,4-diene

C16H15NS — CID 88597610

IUPAC3-isothiocyanato-6-phenyl-3-prop-2-enylcyclohexa-1,4-diene
SMILESC=CCC1(N=C=S)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C16H15NS/c1-2-10-16(17-13-18)11-8-15(9-12-16)14-6-4-3-5-7-14/h2-9,11-12,15H,1,10H2
InChIKeyJJHREKNBUYQCSN-UHFFFAOYSA-N
MW253.37 g/mol
LogP4.31
Rot. Bonds4

About 3-isothiocyanato-6-phenyl-3-prop-2-enylcyclohexa-1,4-diene

3-isothiocyanato-6-phenyl-3-prop-2-enylcyclohexa-1,4-diene (PubChem CID 88597610) has the molecular formula C16H15NS and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-isothiocyanato-6-phenyl-3-prop-2-enylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3-isothiocyanato-6-phenyl-3-prop-2-enylcyclohexa-1,4-diene
PubChem CID88597610
Molecular FormulaC16H15NS
Molecular Weight253.37 g/mol
Exact Mass253.09
IUPAC Name3-isothiocyanato-6-phenyl-3-prop-2-enylcyclohexa-1,4-diene
SMILESC=CCC1(N=C=S)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C16H15NS/c1-2-10-16(17-13-18)11-8-15(9-12-16)14-6-4-3-5-7-14/h2-9,11-12,15H,1,10H2
InChIKeyJJHREKNBUYQCSN-UHFFFAOYSA-N
XLogP4.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 54.31
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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Related Compounds

4-(4-phenyl-1-prop-2-enylcyclohexa-2,5-dien-1-yl)but-3-yn-2-ol
CID 67610479
3-chloro-3-ethenyl-6-phenylcyclohexa-1,4-diene
CID 70019040
3,3-diiodo-6-phenylcyclohexa-1,4-diene
CID 18000337
3,3-dibromo-6-phenylcyclohexa-1,4-diene
CID 67389672
3,3-dimethyl-6-phenylcyclohexa-1,4-diene
CID 22450605
(4-phenylcyclohexa-2,5-dien-1-yl)benzene
CID 5248482
cyclopenta-2,4-dien-1-ylbenzene
CID 10917557
3-ethyl-3-methoxy-6-phenylcyclohexa-1,4-diene
CID 173009151
3-(difluoromethyl)-3-ethyl-6-phenylcyclohexa-1,4-diene
CID 23205704
3-butyl-3-(difluoromethyl)-6-phenylcyclohexa-1,4-diene
CID 23205703
6-phenyl-3,3-bis(4-propylcyclohexyl)cyclohexa-1,4-diene
CID 173386390
(4S)-1-tert-butyl-2-oxo-4-phenyl-3-prop-2-enylazetidine-3-carbonitrile
CID 171976218

Frequently Asked Questions

What is the IUPAC name of 3-isothiocyanato-6-phenyl-3-prop-2-enylcyclohexa-1,4-diene?
The IUPAC name of 3-isothiocyanato-6-phenyl-3-prop-2-enylcyclohexa-1,4-diene (CID 88597610) is 3-isothiocyanato-6-phenyl-3-prop-2-enylcyclohexa-1,4-diene.
What is the SMILES notation for 3-isothiocyanato-6-phenyl-3-prop-2-enylcyclohexa-1,4-diene?
The canonical SMILES for 3-isothiocyanato-6-phenyl-3-prop-2-enylcyclohexa-1,4-diene is C=CCC1(N=C=S)C=CC(c2ccccc2)C=C1.
What is the InChIKey of 3-isothiocyanato-6-phenyl-3-prop-2-enylcyclohexa-1,4-diene?
The InChIKey is JJHREKNBUYQCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS/c1-2-10-16(17-13-18)11-8-15(9-12-16)14-6-4-3-5-7-14/h2-9,11-12,15H,1,10H2.
What are the key properties of 3-isothiocyanato-6-phenyl-3-prop-2-enylcyclohexa-1,4-diene?
3-isothiocyanato-6-phenyl-3-prop-2-enylcyclohexa-1,4-diene has a molecular weight of 253.37 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanato-6-phenyl-3-prop-2-enylcyclohexa-1,4-diene is sourced from PubChem (CID 88597610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).