6,9-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol

C13H18O3S — CID 82885990

IUPAC6,9-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCOc1ccc(OC)c2c1CSC(C)CC2O
InChIInChI=1S/C13H18O3S/c1-8-6-10(14)13-9(7-17-8)11(15-2)4-5-12(13)16-3/h4-5,8,10,14H,6-7H2,1-3H3
InChIKeyDYHIBVYPYGRBPL-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.76
Rot. Bonds2

About 6,9-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol

6,9-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (PubChem CID 82885990) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 6,9-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.

Molecular Properties

Compound Name6,9-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
PubChem CID82885990
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name6,9-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCOc1ccc(OC)c2c1CSC(C)CC2O
InChIInChI=1S/C13H18O3S/c1-8-6-10(14)13-9(7-17-8)11(15-2)4-5-12(13)16-3/h4-5,8,10,14H,6-7H2,1-3H3
InChIKeyDYHIBVYPYGRBPL-UHFFFAOYSA-N
XLogP2.76
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6,9-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol with MolForge

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

Launch Full Analysis

Related Compounds

9-methoxy-3,6-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82885989
(5R)-9-bromo-6-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82887754
6-fluoro-9-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82888350
9-methoxy-N,3,6-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889134
3-(aminomethyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 82159280
6-bromo-9-methoxy-3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889660
(5R)-7,8-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82885586
5-chloro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-ol
CID 82887640
8-methoxy-3-methyl-3,4-dihydro-1H-isothiochromen-4-ol
CID 82886324
(5R)-6-bromo-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82887321
(5S)-6-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 103052048
N-ethyl-9-fluoro-8-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 113453993

Frequently Asked Questions

What is the IUPAC name of 6,9-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The IUPAC name of 6,9-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (CID 82885990) is 6,9-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.
What is the SMILES notation for 6,9-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The canonical SMILES for 6,9-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is COc1ccc(OC)c2c1CSC(C)CC2O.
What is the InChIKey of 6,9-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The InChIKey is DYHIBVYPYGRBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-8-6-10(14)13-9(7-17-8)11(15-2)4-5-12(13)16-3/h4-5,8,10,14H,6-7H2,1-3H3.
What are the key properties of 6,9-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
6,9-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol has a molecular weight of 254.35 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is sourced from PubChem (CID 82885990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).