(2Z)-2-benzylidenebenzo[e][1]benzothiol-1-one

C19H12OS — CID 791542

IUPAC(2Z)-2-benzylidenebenzo[e][1]benzothiol-1-one
SMILESO=C1/C(=C/c2ccccc2)Sc2ccc3ccccc3c21
InChIInChI=1S/C19H12OS/c20-19-17(12-13-6-2-1-3-7-13)21-16-11-10-14-8-4-5-9-15(14)18(16)19/h1-12H/b17-12-
InChIKeyTXNSEUBNMGRJLZ-ATVHPVEESA-N
MW288.37 g/mol
LogP5.17
Rot. Bonds1

About (2Z)-2-benzylidenebenzo[e][1]benzothiol-1-one

(2Z)-2-benzylidenebenzo[e][1]benzothiol-1-one (PubChem CID 791542) has the molecular formula C19H12OS and a molecular weight of 288.37 g/mol. Its IUPAC name is (2Z)-2-benzylidenebenzo[e][1]benzothiol-1-one.

Molecular Properties

Compound Name(2Z)-2-benzylidenebenzo[e][1]benzothiol-1-one
PubChem CID791542
Molecular FormulaC19H12OS
Molecular Weight288.37 g/mol
Exact Mass288.06
IUPAC Name(2Z)-2-benzylidenebenzo[e][1]benzothiol-1-one
SMILESO=C1/C(=C/c2ccccc2)Sc2ccc3ccccc3c21
InChIInChI=1S/C19H12OS/c20-19-17(12-13-6-2-1-3-7-13)21-16-11-10-14-8-4-5-9-15(14)18(16)19/h1-12H/b17-12-
InChIKeyTXNSEUBNMGRJLZ-ATVHPVEESA-N
XLogP5.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.37
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidenebenzo[e][1]benzothiol-1-one?
The IUPAC name of (2Z)-2-benzylidenebenzo[e][1]benzothiol-1-one (CID 791542) is (2Z)-2-benzylidenebenzo[e][1]benzothiol-1-one.
What is the SMILES notation for (2Z)-2-benzylidenebenzo[e][1]benzothiol-1-one?
The canonical SMILES for (2Z)-2-benzylidenebenzo[e][1]benzothiol-1-one is O=C1/C(=C/c2ccccc2)Sc2ccc3ccccc3c21.
What is the InChIKey of (2Z)-2-benzylidenebenzo[e][1]benzothiol-1-one?
The InChIKey is TXNSEUBNMGRJLZ-ATVHPVEESA-N. The full InChI is InChI=1S/C19H12OS/c20-19-17(12-13-6-2-1-3-7-13)21-16-11-10-14-8-4-5-9-15(14)18(16)19/h1-12H/b17-12-.
What are the key properties of (2Z)-2-benzylidenebenzo[e][1]benzothiol-1-one?
(2Z)-2-benzylidenebenzo[e][1]benzothiol-1-one has a molecular weight of 288.37 g/mol, XLogP of 5.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidenebenzo[e][1]benzothiol-1-one is sourced from PubChem (CID 791542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).