4-hydroxy-2-methylsulfanyl-6H-benzo[b][1]benzothiepin-5-one

C15H12O2S2 — CID 69310986

IUPAC4-hydroxy-2-methylsulfanyl-6H-benzo[b][1]benzothiepin-5-one
SMILESCSc1cc(O)c2c(c1)Sc1ccccc1CC2=O
InChIInChI=1S/C15H12O2S2/c1-18-10-7-12(17)15-11(16)6-9-4-2-3-5-13(9)19-14(15)8-10/h2-5,7-8,17H,6H2,1H3
InChIKeyUFOSFUARXNRHBH-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.00
Rot. Bonds1

About 4-hydroxy-2-methylsulfanyl-6H-benzo[b][1]benzothiepin-5-one

4-hydroxy-2-methylsulfanyl-6H-benzo[b][1]benzothiepin-5-one (PubChem CID 69310986) has the molecular formula C15H12O2S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-hydroxy-2-methylsulfanyl-6H-benzo[b][1]benzothiepin-5-one.

Molecular Properties

Compound Name4-hydroxy-2-methylsulfanyl-6H-benzo[b][1]benzothiepin-5-one
PubChem CID69310986
Molecular FormulaC15H12O2S2
Molecular Weight288.39 g/mol
Exact Mass288.03
IUPAC Name4-hydroxy-2-methylsulfanyl-6H-benzo[b][1]benzothiepin-5-one
SMILESCSc1cc(O)c2c(c1)Sc1ccccc1CC2=O
InChIInChI=1S/C15H12O2S2/c1-18-10-7-12(17)15-11(16)6-9-4-2-3-5-13(9)19-14(15)8-10/h2-5,7-8,17H,6H2,1H3
InChIKeyUFOSFUARXNRHBH-UHFFFAOYSA-N
XLogP4.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-1-(2-hydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 16727514
1-Hydroxy-9H-thioxanthen-9-one
CID 5743857
5-Hydroxy-2-phenyl-4H-thiochromen-4-one
CID 10682367
3-Hydroxy-1-(2-hydroxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
CID 44428601
9H-Thioxanthen-9-one, 1-hydroxy-3-methyl-
CID 12156730
1-(2-Hydroxyphenyl)-2-(phenylsulfinyl)ethanone
CID 21761914
2-Phenylthio-2'-hydroxyacetophenone
CID 12227422
(2-Hydroxyphenyl)(2-(methylthio)phenyl)methanone
CID 68643629
(E)-3-(2-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 70379506
3,3'-Disulfanediylbis(1-hydroxy-9h-thioxanthen-9-one)
CID 154732461
(E)-1-(5-fluoro-2-hydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 18324958
1-(5-Fluoro-2-hydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 53968750

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methylsulfanyl-6H-benzo[b][1]benzothiepin-5-one?
The IUPAC name of 4-hydroxy-2-methylsulfanyl-6H-benzo[b][1]benzothiepin-5-one (CID 69310986) is 4-hydroxy-2-methylsulfanyl-6H-benzo[b][1]benzothiepin-5-one.
What is the SMILES notation for 4-hydroxy-2-methylsulfanyl-6H-benzo[b][1]benzothiepin-5-one?
The canonical SMILES for 4-hydroxy-2-methylsulfanyl-6H-benzo[b][1]benzothiepin-5-one is CSc1cc(O)c2c(c1)Sc1ccccc1CC2=O.
What is the InChIKey of 4-hydroxy-2-methylsulfanyl-6H-benzo[b][1]benzothiepin-5-one?
The InChIKey is UFOSFUARXNRHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2S2/c1-18-10-7-12(17)15-11(16)6-9-4-2-3-5-13(9)19-14(15)8-10/h2-5,7-8,17H,6H2,1H3.
What are the key properties of 4-hydroxy-2-methylsulfanyl-6H-benzo[b][1]benzothiepin-5-one?
4-hydroxy-2-methylsulfanyl-6H-benzo[b][1]benzothiepin-5-one has a molecular weight of 288.39 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methylsulfanyl-6H-benzo[b][1]benzothiepin-5-one is sourced from PubChem (CID 69310986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).