(5R)-9-methyl-5-oxo-6,7-dihydrobenzo[d][1]benzothiepin-3-ol

C15H14O2S — CID 167647843

IUPAC(5R)-9-methyl-5-oxo-6,7-dihydrobenzo[d][1]benzothiepin-3-ol
SMILESCc1ccc2c(c1)CC[S@@](=O)c1cc(O)ccc1-2
InChIInChI=1S/C15H14O2S/c1-10-2-4-13-11(8-10)6-7-18(17)15-9-12(16)3-5-14(13)15/h2-5,8-9,16H,6-7H2,1H3/t18-/m1/s1
InChIKeyYYMLCTSRECSKKJ-GOSISDBHSA-N
MW258.34 g/mol
LogP3.03
Rot. Bonds

About (5R)-9-methyl-5-oxo-6,7-dihydrobenzo[d][1]benzothiepin-3-ol

(5R)-9-methyl-5-oxo-6,7-dihydrobenzo[d][1]benzothiepin-3-ol (PubChem CID 167647843) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is (5R)-9-methyl-5-oxo-6,7-dihydrobenzo[d][1]benzothiepin-3-ol.

Molecular Properties

Compound Name(5R)-9-methyl-5-oxo-6,7-dihydrobenzo[d][1]benzothiepin-3-ol
PubChem CID167647843
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name(5R)-9-methyl-5-oxo-6,7-dihydrobenzo[d][1]benzothiepin-3-ol
SMILESCc1ccc2c(c1)CC[S@@](=O)c1cc(O)ccc1-2
InChIInChI=1S/C15H14O2S/c1-10-2-4-13-11(8-10)6-7-18(17)15-9-12(16)3-5-14(13)15/h2-5,8-9,16H,6-7H2,1H3/t18-/m1/s1
InChIKeyYYMLCTSRECSKKJ-GOSISDBHSA-N
XLogP3.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5R)-9-methyl-5-oxo-6,7-dihydrobenzo[d][1]benzothiepin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-9-methyl-5-oxo-6,7-dihydrobenzo[d][1]benzothiepin-3-ol?
The IUPAC name of (5R)-9-methyl-5-oxo-6,7-dihydrobenzo[d][1]benzothiepin-3-ol (CID 167647843) is (5R)-9-methyl-5-oxo-6,7-dihydrobenzo[d][1]benzothiepin-3-ol.
What is the SMILES notation for (5R)-9-methyl-5-oxo-6,7-dihydrobenzo[d][1]benzothiepin-3-ol?
The canonical SMILES for (5R)-9-methyl-5-oxo-6,7-dihydrobenzo[d][1]benzothiepin-3-ol is Cc1ccc2c(c1)CC[S@@](=O)c1cc(O)ccc1-2.
What is the InChIKey of (5R)-9-methyl-5-oxo-6,7-dihydrobenzo[d][1]benzothiepin-3-ol?
The InChIKey is YYMLCTSRECSKKJ-GOSISDBHSA-N. The full InChI is InChI=1S/C15H14O2S/c1-10-2-4-13-11(8-10)6-7-18(17)15-9-12(16)3-5-14(13)15/h2-5,8-9,16H,6-7H2,1H3/t18-/m1/s1.
What are the key properties of (5R)-9-methyl-5-oxo-6,7-dihydrobenzo[d][1]benzothiepin-3-ol?
(5R)-9-methyl-5-oxo-6,7-dihydrobenzo[d][1]benzothiepin-3-ol has a molecular weight of 258.34 g/mol, XLogP of 3.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-methyl-5-oxo-6,7-dihydrobenzo[d][1]benzothiepin-3-ol is sourced from PubChem (CID 167647843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).