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

C16H16O3S — CID 106600926

IUPAC2,3-dihydro-1,4-benzoxathiin-2-yl-(3-methoxyphenyl)methanol
SMILESCOc1cccc(C(O)C2CSc3ccccc3O2)c1
InChIInChI=1S/C16H16O3S/c1-18-12-6-4-5-11(9-12)16(17)14-10-20-15-8-3-2-7-13(15)19-14/h2-9,14,16-17H,10H2,1H3
InChIKeyATUMYCFRKWXLEF-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.28
Rot. Bonds3

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

2,3-dihydro-1,4-benzoxathiin-2-yl-(3-methoxyphenyl)methanol (PubChem CID 106600926) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-methoxyphenyl)methanol.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxathiin-2-yl-(3-methoxyphenyl)methanol
PubChem CID106600926
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name2,3-dihydro-1,4-benzoxathiin-2-yl-(3-methoxyphenyl)methanol
SMILESCOc1cccc(C(O)C2CSc3ccccc3O2)c1
InChIInChI=1S/C16H16O3S/c1-18-12-6-4-5-11(9-12)16(17)14-10-20-15-8-3-2-7-13(15)19-14/h2-9,14,16-17H,10H2,1H3
InChIKeyATUMYCFRKWXLEF-UHFFFAOYSA-N
XLogP3.28
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzoxathiin-2-yl-(4-ethoxyphenyl)methanol
CID 106600903
2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine
CID 106601327
2,3-dihydro-1,4-benzoxathiin-2-yl-(2-fluoro-4,6-dimethylphenyl)methanol
CID 106881223
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-ethoxyethanol
CID 106601046
(3-bromofuran-2-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol
CID 106601107
(4-chloro-3-methoxyphenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanamine
CID 106601230
1,4-dithian-2-yl-(3-methoxyphenyl)methanol
CID 79972446
N-[1-(3-methoxyphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43740236
(1R)-1-(3-methoxyphenyl)ethanol
CID 10219539
1-(3-methoxyphenyl)-3-trimethylsilylprop-2-yn-1-ol
CID 15531429
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)-N,2-dimethylbutan-1-amine
CID 106601449

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-methoxyphenyl)methanol?
The IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-methoxyphenyl)methanol (CID 106600926) is 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-methoxyphenyl)methanol.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-methoxyphenyl)methanol?
The canonical SMILES for 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-methoxyphenyl)methanol is COc1cccc(C(O)C2CSc3ccccc3O2)c1.
What is the InChIKey of 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-methoxyphenyl)methanol?
The InChIKey is ATUMYCFRKWXLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-18-12-6-4-5-11(9-12)16(17)14-10-20-15-8-3-2-7-13(15)19-14/h2-9,14,16-17H,10H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-methoxyphenyl)methanol?
2,3-dihydro-1,4-benzoxathiin-2-yl-(3-methoxyphenyl)methanol has a molecular weight of 288.37 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-methoxyphenyl)methanol is sourced from PubChem (CID 106600926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).