2,3-dihydro-1,4-benzoxathiin-2-yl-(5-ethoxy-3-pyridinyl)methanol

C16H17NO3S — CID 106601125

IUPAC2,3-dihydro-1,4-benzoxathiin-2-yl-(5-ethoxy-3-pyridinyl)methanol
SMILESCCOc1cncc(C(O)C2CSc3ccccc3O2)c1
InChIInChI=1S/C16H17NO3S/c1-2-19-12-7-11(8-17-9-12)16(18)14-10-21-15-6-4-3-5-13(15)20-14/h3-9,14,16,18H,2,10H2,1H3
InChIKeyZGXWAEKYFSJDNE-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.07
Rot. Bonds4

About 2,3-dihydro-1,4-benzoxathiin-2-yl-(5-ethoxy-3-pyridinyl)methanol

2,3-dihydro-1,4-benzoxathiin-2-yl-(5-ethoxy-3-pyridinyl)methanol (PubChem CID 106601125) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxathiin-2-yl-(5-ethoxy-3-pyridinyl)methanol.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxathiin-2-yl-(5-ethoxy-3-pyridinyl)methanol
PubChem CID106601125
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name2,3-dihydro-1,4-benzoxathiin-2-yl-(5-ethoxy-3-pyridinyl)methanol
SMILESCCOc1cncc(C(O)C2CSc3ccccc3O2)c1
InChIInChI=1S/C16H17NO3S/c1-2-19-12-7-11(8-17-9-12)16(18)14-10-21-15-6-4-3-5-13(15)20-14/h3-9,14,16,18H,2,10H2,1H3
InChIKeyZGXWAEKYFSJDNE-UHFFFAOYSA-N
XLogP3.07
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methoxyphenyl)methanol
CID 106600926
2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine
CID 106601327
2,3-dihydro-1-benzothiophen-2-yl-(5-ethoxy-3-pyridinyl)methanol
CID 105121436
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-ethoxyethanol
CID 106601046
1-(2,3-dihydro-1-benzothiophen-3-yl)-1-(5-ethoxy-3-pyridinyl)-N-methylmethanamine
CID 105175436
(4-chloro-1-propylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol
CID 106601012
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine
CID 106601197
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)-N,2-dimethylbutan-1-amine
CID 106601449
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-ethylimidazol-2-yl)ethanol
CID 106601006
3-[amino(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]-5-methylpyridin-2-amine
CID 106601389

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl-(5-ethoxy-3-pyridinyl)methanol?
The IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl-(5-ethoxy-3-pyridinyl)methanol (CID 106601125) is 2,3-dihydro-1,4-benzoxathiin-2-yl-(5-ethoxy-3-pyridinyl)methanol.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxathiin-2-yl-(5-ethoxy-3-pyridinyl)methanol?
The canonical SMILES for 2,3-dihydro-1,4-benzoxathiin-2-yl-(5-ethoxy-3-pyridinyl)methanol is CCOc1cncc(C(O)C2CSc3ccccc3O2)c1.
What is the InChIKey of 2,3-dihydro-1,4-benzoxathiin-2-yl-(5-ethoxy-3-pyridinyl)methanol?
The InChIKey is ZGXWAEKYFSJDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-2-19-12-7-11(8-17-9-12)16(18)14-10-21-15-6-4-3-5-13(15)20-14/h3-9,14,16,18H,2,10H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzoxathiin-2-yl-(5-ethoxy-3-pyridinyl)methanol?
2,3-dihydro-1,4-benzoxathiin-2-yl-(5-ethoxy-3-pyridinyl)methanol has a molecular weight of 303.38 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxathiin-2-yl-(5-ethoxy-3-pyridinyl)methanol is sourced from PubChem (CID 106601125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).