(10-benzoyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-phenylmethanone

C22H12O2S3 — CID 102424316

IUPAC(10-benzoyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-phenylmethanone
SMILESO=C(c1ccccc1)c1cc2sc3cc(C(=O)c4ccccc4)sc3c2s1
InChIInChI=1S/C22H12O2S3/c23-19(13-7-3-1-4-8-13)15-11-17-21(26-15)22-18(25-17)12-16(27-22)20(24)14-9-5-2-6-10-14/h1-12H
InChIKeyYWQKXIRJWLQFGY-UHFFFAOYSA-N
MW404.54 g/mol
LogP6.64
Rot. Bonds4

About (10-benzoyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-phenylmethanone

(10-benzoyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-phenylmethanone (PubChem CID 102424316) has the molecular formula C22H12O2S3 and a molecular weight of 404.54 g/mol. Its IUPAC name is (10-benzoyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-phenylmethanone.

Molecular Properties

Compound Name(10-benzoyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-phenylmethanone
PubChem CID102424316
Molecular FormulaC22H12O2S3
Molecular Weight404.54 g/mol
Exact Mass404.00
IUPAC Name(10-benzoyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-phenylmethanone
SMILESO=C(c1ccccc1)c1cc2sc3cc(C(=O)c4ccccc4)sc3c2s1
InChIInChI=1S/C22H12O2S3/c23-19(13-7-3-1-4-8-13)15-11-17-21(26-15)22-18(25-17)12-16(27-22)20(24)14-9-5-2-6-10-14/h1-12H
InChIKeyYWQKXIRJWLQFGY-UHFFFAOYSA-N
XLogP6.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (10-benzoyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-phenylmethanone?
The IUPAC name of (10-benzoyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-phenylmethanone (CID 102424316) is (10-benzoyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-phenylmethanone.
What is the SMILES notation for (10-benzoyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-phenylmethanone?
The canonical SMILES for (10-benzoyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-phenylmethanone is O=C(c1ccccc1)c1cc2sc3cc(C(=O)c4ccccc4)sc3c2s1.
What is the InChIKey of (10-benzoyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-phenylmethanone?
The InChIKey is YWQKXIRJWLQFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12O2S3/c23-19(13-7-3-1-4-8-13)15-11-17-21(26-15)22-18(25-17)12-16(27-22)20(24)14-9-5-2-6-10-14/h1-12H.
What are the key properties of (10-benzoyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-phenylmethanone?
(10-benzoyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-phenylmethanone has a molecular weight of 404.54 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10-benzoyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-phenylmethanone is sourced from PubChem (CID 102424316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).