9-methoxy-3,6-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol

C13H18O2S — CID 82885989

IUPAC9-methoxy-3,6-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCOc1ccc(C)c2c1CSC(C)CC2O
InChIInChI=1S/C13H18O2S/c1-8-4-5-12(15-3)10-7-16-9(2)6-11(14)13(8)10/h4-5,9,11,14H,6-7H2,1-3H3
InChIKeyBXKKRWMNLYXFAS-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.06
Rot. Bonds1

About 9-methoxy-3,6-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol

9-methoxy-3,6-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (PubChem CID 82885989) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 9-methoxy-3,6-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.

Molecular Properties

Compound Name9-methoxy-3,6-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
PubChem CID82885989
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name9-methoxy-3,6-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCOc1ccc(C)c2c1CSC(C)CC2O
InChIInChI=1S/C13H18O2S/c1-8-4-5-12(15-3)10-7-16-9(2)6-11(14)13(8)10/h4-5,9,11,14H,6-7H2,1-3H3
InChIKeyBXKKRWMNLYXFAS-UHFFFAOYSA-N
XLogP3.06
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-methoxy-3,6-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol with MolForge

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Related Compounds

6,9-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82885990
9-methoxy-N,3,6-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889134
(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
6-bromo-9-methoxy-3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889660
(5R)-3,6,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82890079
9-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82888183
5-chloro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-ol
CID 82887640
(5R)-7,8-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82885586
8-methoxy-3-methyl-3,4-dihydro-1H-isothiochromen-4-ol
CID 82886324
6-fluoro-9-methoxy-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one
CID 82886195
(5S)-6-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 103052048

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-3,6-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The IUPAC name of 9-methoxy-3,6-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (CID 82885989) is 9-methoxy-3,6-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.
What is the SMILES notation for 9-methoxy-3,6-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The canonical SMILES for 9-methoxy-3,6-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is COc1ccc(C)c2c1CSC(C)CC2O.
What is the InChIKey of 9-methoxy-3,6-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The InChIKey is BXKKRWMNLYXFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-8-4-5-12(15-3)10-7-16-9(2)6-11(14)13(8)10/h4-5,9,11,14H,6-7H2,1-3H3.
What are the key properties of 9-methoxy-3,6-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
9-methoxy-3,6-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol has a molecular weight of 238.35 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-3,6-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is sourced from PubChem (CID 82885989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).