7-ethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol

C13H18O2S — CID 82885777

IUPAC7-ethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCCOc1ccc2c(c1)C(O)CC(C)SC2
InChIInChI=1S/C13H18O2S/c1-3-15-11-5-4-10-8-16-9(2)6-13(14)12(10)7-11/h4-5,7,9,13-14H,3,6,8H2,1-2H3
InChIKeyWMRNXFOWEXRTEC-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.14
Rot. Bonds2

About 7-ethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol

7-ethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (PubChem CID 82885777) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 7-ethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.

Molecular Properties

Compound Name7-ethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
PubChem CID82885777
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name7-ethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCCOc1ccc2c(c1)C(O)CC(C)SC2
InChIInChI=1S/C13H18O2S/c1-3-15-11-5-4-10-8-16-9(2)6-13(14)12(10)7-11/h4-5,7,9,13-14H,3,6,8H2,1-2H3
InChIKeyWMRNXFOWEXRTEC-UHFFFAOYSA-N
XLogP3.14
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-ethoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356748
7-ethoxy-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889404
(1R,2R)-2-amino-6-ethoxy-2,3-dihydro-1H-inden-1-ol
CID 12051572
3-ethoxy-N,7-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 55155020
3-methyl-6-propoxy-2,3-dihydro-1H-inden-1-ol
CID 63820639
6-ethoxy-2,3-dihydro-1-benzofuran-3-ol
CID 63096598
3-ethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 62737273
(5S)-3-ethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 79014278
5-ethoxy-2,3-dihydro-1H-inden-2-amine
CID 90944154
5-ethoxy-2-hydroxy-1,1,3,3-tetramethylisoindole
CID 70672105
6-ethoxy-1,2,2,4-tetramethyl-3,4-dihydroquinoline
CID 14387762
2-(6-ethoxy-1-hydroxy-2,3-dihydro-1H-inden-2-yl)isoindole-1,3-dione
CID 18519070

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The IUPAC name of 7-ethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (CID 82885777) is 7-ethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.
What is the SMILES notation for 7-ethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The canonical SMILES for 7-ethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is CCOc1ccc2c(c1)C(O)CC(C)SC2.
What is the InChIKey of 7-ethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The InChIKey is WMRNXFOWEXRTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-3-15-11-5-4-10-8-16-9(2)6-13(14)12(10)7-11/h4-5,7,9,13-14H,3,6,8H2,1-2H3.
What are the key properties of 7-ethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
7-ethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol has a molecular weight of 238.35 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is sourced from PubChem (CID 82885777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).