3-tert-butyl-6H-benzo[b][1]benzothiepin-5-one

C18H18OS — CID 21415424

IUPAC3-tert-butyl-6H-benzo[b][1]benzothiepin-5-one
SMILESCC(C)(C)c1ccc2c(c1)C(=O)Cc1ccccc1S2
InChIInChI=1S/C18H18OS/c1-18(2,3)13-8-9-17-14(11-13)15(19)10-12-6-4-5-7-16(12)20-17/h4-9,11H,10H2,1-3H3
InChIKeyVDSITXNCPDVKOO-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.87
Rot. Bonds

About 3-tert-butyl-6H-benzo[b][1]benzothiepin-5-one

3-tert-butyl-6H-benzo[b][1]benzothiepin-5-one (PubChem CID 21415424) has the molecular formula C18H18OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-tert-butyl-6H-benzo[b][1]benzothiepin-5-one.

Molecular Properties

Compound Name3-tert-butyl-6H-benzo[b][1]benzothiepin-5-one
PubChem CID21415424
Molecular FormulaC18H18OS
Molecular Weight282.41 g/mol
Exact Mass282.11
IUPAC Name3-tert-butyl-6H-benzo[b][1]benzothiepin-5-one
SMILESCC(C)(C)c1ccc2c(c1)C(=O)Cc1ccccc1S2
InChIInChI=1S/C18H18OS/c1-18(2,3)13-8-9-17-14(11-13)15(19)10-12-6-4-5-7-16(12)20-17/h4-9,11H,10H2,1-3H3
InChIKeyVDSITXNCPDVKOO-UHFFFAOYSA-N
XLogP4.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 79633
Methanone, (4-((4-methylphenyl)thio)phenyl)phenyl-
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2,4-Diethylthioxanthone
CID 122825
1-(4-(Phenylthio)phenyl)ethan-1-one
CID 66287
2-Phenyl-4H-1-benzothiopyran-4-one
CID 69914
S-(4-Methylphenyl) benzenecarbothioate
CID 25207
4-Isopropylthioxanthone
CID 158403
2-Methyl-4H-1-benzothiopyran-4-one
CID 330346
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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6H-benzo[b][1]benzothiepin-5-one?
The IUPAC name of 3-tert-butyl-6H-benzo[b][1]benzothiepin-5-one (CID 21415424) is 3-tert-butyl-6H-benzo[b][1]benzothiepin-5-one.
What is the SMILES notation for 3-tert-butyl-6H-benzo[b][1]benzothiepin-5-one?
The canonical SMILES for 3-tert-butyl-6H-benzo[b][1]benzothiepin-5-one is CC(C)(C)c1ccc2c(c1)C(=O)Cc1ccccc1S2.
What is the InChIKey of 3-tert-butyl-6H-benzo[b][1]benzothiepin-5-one?
The InChIKey is VDSITXNCPDVKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS/c1-18(2,3)13-8-9-17-14(11-13)15(19)10-12-6-4-5-7-16(12)20-17/h4-9,11H,10H2,1-3H3.
What are the key properties of 3-tert-butyl-6H-benzo[b][1]benzothiepin-5-one?
3-tert-butyl-6H-benzo[b][1]benzothiepin-5-one has a molecular weight of 282.41 g/mol, XLogP of 4.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6H-benzo[b][1]benzothiepin-5-one is sourced from PubChem (CID 21415424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).