(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol

C15H14O4S — CID 11988846

IUPAC(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
SMILESCOc1ccc([C@H]2CSc3cc(O)ccc3O2)cc1O
InChIInChI=1S/C15H14O4S/c1-18-12-4-2-9(6-11(12)17)14-8-20-15-7-10(16)3-5-13(15)19-14/h2-7,14,16-17H,8H2,1H3/t14-/m1/s1
InChIKeyJUHSFDMWJWDIMK-CQSZACIVSA-N
MW290.34 g/mol
LogP3.33
Rot. Bonds2

About (2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol

(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol (PubChem CID 11988846) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is (2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol.

Molecular Properties

Compound Name(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
PubChem CID11988846
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
SMILESCOc1ccc([C@H]2CSc3cc(O)ccc3O2)cc1O
InChIInChI=1S/C15H14O4S/c1-18-12-4-2-9(6-11(12)17)14-8-20-15-7-10(16)3-5-13(15)19-14/h2-7,14,16-17H,8H2,1H3/t14-/m1/s1
InChIKeyJUHSFDMWJWDIMK-CQSZACIVSA-N
XLogP3.33
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol
CID 90677223
(2S)-2-phenyl-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 102374647
4-methoxybenzene-1,3-diol;2-methyloxirane
CID 131711455
(2S)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 142818557
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;bis(5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methyl-2,3-dihydrochromen-4-one);bis(5-hydroxy-2-(4-hydroxyphenyl)-7-methyl-2,3-dihydrochromen-4-one)
CID 161273005
5-[(4S)-4-amino-7-bromo-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenol
CID 104945739
(3S)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 10493415
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 56850105
ethane;(2S)-2-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol
CID 142819090
(2S)-2-[4-[2-(4-methylazocan-1-yl)propoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol
CID 142823258
5-hydroxy-8-(3-hydroxy-4-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione
CID 169178516
2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxathiine-6-carbaldehyde
CID 126484381

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?
The IUPAC name of (2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol (CID 11988846) is (2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol.
What is the SMILES notation for (2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?
The canonical SMILES for (2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol is COc1ccc([C@H]2CSc3cc(O)ccc3O2)cc1O.
What is the InChIKey of (2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?
The InChIKey is JUHSFDMWJWDIMK-CQSZACIVSA-N. The full InChI is InChI=1S/C15H14O4S/c1-18-12-4-2-9(6-11(12)17)14-8-20-15-7-10(16)3-5-13(15)19-14/h2-7,14,16-17H,8H2,1H3/t14-/m1/s1.
What are the key properties of (2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?
(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol has a molecular weight of 290.34 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol is sourced from PubChem (CID 11988846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).