7-chloro-2,3-diphenyl-4-sulfanylidenenaphthalen-1-one

C22H13ClOS — CID 88621365

IUPAC7-chloro-2,3-diphenyl-4-sulfanylidenenaphthalen-1-one
SMILESO=C1C(c2ccccc2)=C(c2ccccc2)C(=S)c2ccc(Cl)cc21
InChIInChI=1S/C22H13ClOS/c23-16-11-12-17-18(13-16)21(24)19(14-7-3-1-4-8-14)20(22(17)25)15-9-5-2-6-10-15/h1-13H
InChIKeyBYQKQSLIOKTWOW-UHFFFAOYSA-N
MW360.87 g/mol
LogP5.87
Rot. Bonds2

About 7-chloro-2,3-diphenyl-4-sulfanylidenenaphthalen-1-one

7-chloro-2,3-diphenyl-4-sulfanylidenenaphthalen-1-one (PubChem CID 88621365) has the molecular formula C22H13ClOS and a molecular weight of 360.87 g/mol. Its IUPAC name is 7-chloro-2,3-diphenyl-4-sulfanylidenenaphthalen-1-one.

Molecular Properties

Compound Name7-chloro-2,3-diphenyl-4-sulfanylidenenaphthalen-1-one
PubChem CID88621365
Molecular FormulaC22H13ClOS
Molecular Weight360.87 g/mol
Exact Mass360.04
IUPAC Name7-chloro-2,3-diphenyl-4-sulfanylidenenaphthalen-1-one
SMILESO=C1C(c2ccccc2)=C(c2ccccc2)C(=S)c2ccc(Cl)cc21
InChIInChI=1S/C22H13ClOS/c23-16-11-12-17-18(13-16)21(24)19(14-7-3-1-4-8-14)20(22(17)25)15-9-5-2-6-10-15/h1-13H
InChIKeyBYQKQSLIOKTWOW-UHFFFAOYSA-N
XLogP5.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.87
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2,3-diphenyl-4-sulfanylidenenaphthalen-1-one?
The IUPAC name of 7-chloro-2,3-diphenyl-4-sulfanylidenenaphthalen-1-one (CID 88621365) is 7-chloro-2,3-diphenyl-4-sulfanylidenenaphthalen-1-one.
What is the SMILES notation for 7-chloro-2,3-diphenyl-4-sulfanylidenenaphthalen-1-one?
The canonical SMILES for 7-chloro-2,3-diphenyl-4-sulfanylidenenaphthalen-1-one is O=C1C(c2ccccc2)=C(c2ccccc2)C(=S)c2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-2,3-diphenyl-4-sulfanylidenenaphthalen-1-one?
The InChIKey is BYQKQSLIOKTWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClOS/c23-16-11-12-17-18(13-16)21(24)19(14-7-3-1-4-8-14)20(22(17)25)15-9-5-2-6-10-15/h1-13H.
What are the key properties of 7-chloro-2,3-diphenyl-4-sulfanylidenenaphthalen-1-one?
7-chloro-2,3-diphenyl-4-sulfanylidenenaphthalen-1-one has a molecular weight of 360.87 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2,3-diphenyl-4-sulfanylidenenaphthalen-1-one is sourced from PubChem (CID 88621365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).