(1Z)-1-benzylidene-6-chloro-3-(trifluoromethyl)isothiochromene

C17H10ClF3S — CID 154712604

IUPAC(1Z)-1-benzylidene-6-chloro-3-(trifluoromethyl)isothiochromene
SMILESFC(F)(F)C1=Cc2cc(Cl)ccc2/C(=C/c2ccccc2)S1
InChIInChI=1S/C17H10ClF3S/c18-13-6-7-14-12(9-13)10-16(17(19,20)21)22-15(14)8-11-4-2-1-3-5-11/h1-10H/b15-8-
InChIKeyQTFDHNRPDIAYTL-NVNXTCNLSA-N
MW338.78 g/mol
LogP6.49
Rot. Bonds1

About (1Z)-1-benzylidene-6-chloro-3-(trifluoromethyl)isothiochromene

(1Z)-1-benzylidene-6-chloro-3-(trifluoromethyl)isothiochromene (PubChem CID 154712604) has the molecular formula C17H10ClF3S and a molecular weight of 338.78 g/mol. Its IUPAC name is (1Z)-1-benzylidene-6-chloro-3-(trifluoromethyl)isothiochromene.

Molecular Properties

Compound Name(1Z)-1-benzylidene-6-chloro-3-(trifluoromethyl)isothiochromene
PubChem CID154712604
Molecular FormulaC17H10ClF3S
Molecular Weight338.78 g/mol
Exact Mass338.01
IUPAC Name(1Z)-1-benzylidene-6-chloro-3-(trifluoromethyl)isothiochromene
SMILESFC(F)(F)C1=Cc2cc(Cl)ccc2/C(=C/c2ccccc2)S1
InChIInChI=1S/C17H10ClF3S/c18-13-6-7-14-12(9-13)10-16(17(19,20)21)22-15(14)8-11-4-2-1-3-5-11/h1-10H/b15-8-
InChIKeyQTFDHNRPDIAYTL-NVNXTCNLSA-N
XLogP6.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.78
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-benzylidene-6-chloro-3-(trifluoromethyl)isothiochromene?
The IUPAC name of (1Z)-1-benzylidene-6-chloro-3-(trifluoromethyl)isothiochromene (CID 154712604) is (1Z)-1-benzylidene-6-chloro-3-(trifluoromethyl)isothiochromene.
What is the SMILES notation for (1Z)-1-benzylidene-6-chloro-3-(trifluoromethyl)isothiochromene?
The canonical SMILES for (1Z)-1-benzylidene-6-chloro-3-(trifluoromethyl)isothiochromene is FC(F)(F)C1=Cc2cc(Cl)ccc2/C(=C/c2ccccc2)S1.
What is the InChIKey of (1Z)-1-benzylidene-6-chloro-3-(trifluoromethyl)isothiochromene?
The InChIKey is QTFDHNRPDIAYTL-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H10ClF3S/c18-13-6-7-14-12(9-13)10-16(17(19,20)21)22-15(14)8-11-4-2-1-3-5-11/h1-10H/b15-8-.
What are the key properties of (1Z)-1-benzylidene-6-chloro-3-(trifluoromethyl)isothiochromene?
(1Z)-1-benzylidene-6-chloro-3-(trifluoromethyl)isothiochromene has a molecular weight of 338.78 g/mol, XLogP of 6.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-benzylidene-6-chloro-3-(trifluoromethyl)isothiochromene is sourced from PubChem (CID 154712604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).