2-methyl-8-(thian-4-yl)-6H-benzo[c][1]benzothiepin-11-one

C20H20OS2 — CID 7107348

IUPAC2-methyl-8-(thian-4-yl)-6H-benzo[c][1]benzothiepin-11-one
SMILESCc1ccc2c(c1)C(=O)c1ccc(C3CCSCC3)cc1CS2
InChIInChI=1S/C20H20OS2/c1-13-2-5-19-18(10-13)20(21)17-4-3-15(11-16(17)12-23-19)14-6-8-22-9-7-14/h2-5,10-11,14H,6-9,12H2,1H3
InChIKeyJBQPTDCJDDEXMC-UHFFFAOYSA-N
MW340.51 g/mol
LogP5.44
Rot. Bonds1

About 2-methyl-8-(thian-4-yl)-6H-benzo[c][1]benzothiepin-11-one

2-methyl-8-(thian-4-yl)-6H-benzo[c][1]benzothiepin-11-one (PubChem CID 7107348) has the molecular formula C20H20OS2 and a molecular weight of 340.51 g/mol. Its IUPAC name is 2-methyl-8-(thian-4-yl)-6H-benzo[c][1]benzothiepin-11-one.

Molecular Properties

Compound Name2-methyl-8-(thian-4-yl)-6H-benzo[c][1]benzothiepin-11-one
PubChem CID7107348
Molecular FormulaC20H20OS2
Molecular Weight340.51 g/mol
Exact Mass340.10
IUPAC Name2-methyl-8-(thian-4-yl)-6H-benzo[c][1]benzothiepin-11-one
SMILESCc1ccc2c(c1)C(=O)c1ccc(C3CCSCC3)cc1CS2
InChIInChI=1S/C20H20OS2/c1-13-2-5-19-18(10-13)20(21)17-4-3-15(11-16(17)12-23-19)14-6-8-22-9-7-14/h2-5,10-11,14H,6-9,12H2,1H3
InChIKeyJBQPTDCJDDEXMC-UHFFFAOYSA-N
XLogP5.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Isopropylthioxanthone
CID 79633
2,4-Diethylthioxanthone
CID 122825
4-Isopropylthioxanthone
CID 158403
2-Methylthioxanthone
CID 27479
Dibenzo[b,e]thiepin-11(6H)-one
CID 73741
2,3-dihydro-6-methyl-4H-1-benzothiopyran-4-one
CID 81380
6-Methyl-2-phenyl-2,3-dihydrothiochromen-4-one
CID 244695
1-methyl-6H-benzo[b][1]benzothiepin-5-one
CID 1822567
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((4-methylyphenyl)methylene)-, (Z)-
CID 6364802
3-Isopropyl-4-(phenylthio)naphthalene-1,2-dione
CID 44409669
1-(3,5-Dimethylphenyl)-2-(phenylsulfonyl)ethanone
CID 44437607
6-Methyl-2-phenyl-4H-1-benzothiopyran-4-one
CID 244691

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-(thian-4-yl)-6H-benzo[c][1]benzothiepin-11-one?
The IUPAC name of 2-methyl-8-(thian-4-yl)-6H-benzo[c][1]benzothiepin-11-one (CID 7107348) is 2-methyl-8-(thian-4-yl)-6H-benzo[c][1]benzothiepin-11-one.
What is the SMILES notation for 2-methyl-8-(thian-4-yl)-6H-benzo[c][1]benzothiepin-11-one?
The canonical SMILES for 2-methyl-8-(thian-4-yl)-6H-benzo[c][1]benzothiepin-11-one is Cc1ccc2c(c1)C(=O)c1ccc(C3CCSCC3)cc1CS2.
What is the InChIKey of 2-methyl-8-(thian-4-yl)-6H-benzo[c][1]benzothiepin-11-one?
The InChIKey is JBQPTDCJDDEXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20OS2/c1-13-2-5-19-18(10-13)20(21)17-4-3-15(11-16(17)12-23-19)14-6-8-22-9-7-14/h2-5,10-11,14H,6-9,12H2,1H3.
What are the key properties of 2-methyl-8-(thian-4-yl)-6H-benzo[c][1]benzothiepin-11-one?
2-methyl-8-(thian-4-yl)-6H-benzo[c][1]benzothiepin-11-one has a molecular weight of 340.51 g/mol, XLogP of 5.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-(thian-4-yl)-6H-benzo[c][1]benzothiepin-11-one is sourced from PubChem (CID 7107348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).