1-benzothiophen-7-yl(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol

C17H14O2S2 — CID 106600969

IUPAC1-benzothiophen-7-yl(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol
SMILESOC(c1cccc2ccsc12)C1CSc2ccccc2O1
InChIInChI=1S/C17H14O2S2/c18-16(12-5-3-4-11-8-9-20-17(11)12)14-10-21-15-7-2-1-6-13(15)19-14/h1-9,14,16,18H,10H2
InChIKeyJYFPRRAPIMCQMD-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.49
Rot. Bonds2

About 1-benzothiophen-7-yl(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol

1-benzothiophen-7-yl(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol (PubChem CID 106600969) has the molecular formula C17H14O2S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-benzothiophen-7-yl(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol.

Molecular Properties

Compound Name1-benzothiophen-7-yl(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol
PubChem CID106600969
Molecular FormulaC17H14O2S2
Molecular Weight314.43 g/mol
Exact Mass314.04
IUPAC Name1-benzothiophen-7-yl(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol
SMILESOC(c1cccc2ccsc12)C1CSc2ccccc2O1
InChIInChI=1S/C17H14O2S2/c18-16(12-5-3-4-11-8-9-20-17(11)12)14-10-21-15-7-2-1-6-13(15)19-14/h1-9,14,16,18H,10H2
InChIKeyJYFPRRAPIMCQMD-UHFFFAOYSA-N
XLogP4.49
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzoxathiin-2-yl(thiophen-2-yl)methanol
CID 106600947
(3-bromofuran-2-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol
CID 106601107
2,3-dihydro-1,4-benzoxathiin-2-yl-(4-ethoxyphenyl)methanol
CID 106600903
2,3-dihydro-1,4-benzoxathiin-2-yl-(3-methoxyphenyl)methanol
CID 106600926
2,3-dihydro-1,4-benzoxathiin-2-yl-(5-ethoxy-3-pyridinyl)methanol
CID 106601125
2,3-dihydro-1,4-benzoxathiin-2-yl-(2-fluoro-4,6-dimethylphenyl)methanol
CID 106881223
2-(2,3-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanol
CID 106601112
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-ethoxyethanol
CID 106601046
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methylhexan-1-ol
CID 106600918
1-benzofuran-2-yl(2,3-dihydro-1,4-benzoxathiin-2-yl)methanamine
CID 106601335
1-benzothiophen-7-yl-(1-methylcyclopropyl)methanol
CID 81153991
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine
CID 106601197

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-7-yl(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol?
The IUPAC name of 1-benzothiophen-7-yl(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol (CID 106600969) is 1-benzothiophen-7-yl(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol.
What is the SMILES notation for 1-benzothiophen-7-yl(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol?
The canonical SMILES for 1-benzothiophen-7-yl(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol is OC(c1cccc2ccsc12)C1CSc2ccccc2O1.
What is the InChIKey of 1-benzothiophen-7-yl(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol?
The InChIKey is JYFPRRAPIMCQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2S2/c18-16(12-5-3-4-11-8-9-20-17(11)12)14-10-21-15-7-2-1-6-13(15)19-14/h1-9,14,16,18H,10H2.
What are the key properties of 1-benzothiophen-7-yl(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol?
1-benzothiophen-7-yl(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol has a molecular weight of 314.43 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-7-yl(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol is sourced from PubChem (CID 106600969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).