(2,6-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone

C13H17NO5S2 — CID 107689435

IUPAC(2,6-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
SMILESCCS(=O)(=O)C1CSCCN1C(=O)c1c(O)cccc1O
InChIInChI=1S/C13H17NO5S2/c1-2-21(18,19)11-8-20-7-6-14(11)13(17)12-9(15)4-3-5-10(12)16/h3-5,11,15-16H,2,6-8H2,1H3
InChIKeyYQJWGNSXOMHBEB-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.05
Rot. Bonds3

About (2,6-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone

(2,6-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone (PubChem CID 107689435) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (2,6-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2,6-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
PubChem CID107689435
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC Name(2,6-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
SMILESCCS(=O)(=O)C1CSCCN1C(=O)c1c(O)cccc1O
InChIInChI=1S/C13H17NO5S2/c1-2-21(18,19)11-8-20-7-6-14(11)13(17)12-9(15)4-3-5-10(12)16/h3-5,11,15-16H,2,6-8H2,1H3
InChIKeyYQJWGNSXOMHBEB-UHFFFAOYSA-N
XLogP1.05
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3-ethylsulfonylthiomorpholin-4-yl)-(3-hydroxyphenyl)methanone
CID 66376989
(2,4-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107723282
(3-ethylsulfonylthiomorpholin-4-yl)-thiophen-2-ylmethanone
CID 66375654
(4-chloro-2-hydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66377184
(3-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107952634
5-(3-ethylsulfonylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid
CID 66377198
[3-(chloromethyl)phenyl]-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66376942
(3-ethylsulfonylthiomorpholin-4-yl)-(6-hydrazinyl-2-pyridinyl)methanone
CID 66377589
(5-chloro-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66377730
2-anilino-1-(3-ethylsulfonylthiomorpholin-4-yl)ethanone
CID 66378129
(5-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66377955
(2-bromo-4-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66378146

Frequently Asked Questions

What is the IUPAC name of (2,6-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The IUPAC name of (2,6-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone (CID 107689435) is (2,6-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (2,6-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The canonical SMILES for (2,6-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone is CCS(=O)(=O)C1CSCCN1C(=O)c1c(O)cccc1O.
What is the InChIKey of (2,6-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The InChIKey is YQJWGNSXOMHBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-2-21(18,19)11-8-20-7-6-14(11)13(17)12-9(15)4-3-5-10(12)16/h3-5,11,15-16H,2,6-8H2,1H3.
What are the key properties of (2,6-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
(2,6-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone has a molecular weight of 331.42 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 107689435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).