S-[2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropyl] 3-morpholin-4-ylpropanethioate

C19H29NO5S2 — CID 89394461

IUPACS-[2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropyl] 3-morpholin-4-ylpropanethioate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)CSC(=O)CCN2CCOCC2)cc1
InChIInChI=1S/C19H29NO5S2/c1-16-4-6-17(7-5-16)27(22,23)25-14-19(2,3)15-26-18(21)8-9-20-10-12-24-13-11-20/h4-7H,8-15H2,1-3H3
InChIKeyOMIZZJINDHAURG-UHFFFAOYSA-N
MW415.58 g/mol
LogP2.71
Rot. Bonds9

About S-[2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropyl] 3-morpholin-4-ylpropanethioate

S-[2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropyl] 3-morpholin-4-ylpropanethioate (PubChem CID 89394461) has the molecular formula C19H29NO5S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is S-[2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropyl] 3-morpholin-4-ylpropanethioate.

Molecular Properties

Compound NameS-[2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropyl] 3-morpholin-4-ylpropanethioate
PubChem CID89394461
Molecular FormulaC19H29NO5S2
Molecular Weight415.58 g/mol
Exact Mass415.15
IUPAC NameS-[2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropyl] 3-morpholin-4-ylpropanethioate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)CSC(=O)CCN2CCOCC2)cc1
InChIInChI=1S/C19H29NO5S2/c1-16-4-6-17(7-5-16)27(22,23)25-14-19(2,3)15-26-18(21)8-9-20-10-12-24-13-11-20/h4-7H,8-15H2,1-3H3
InChIKeyOMIZZJINDHAURG-UHFFFAOYSA-N
XLogP2.71
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(3-amino-2,2-dimethylpropyl) 3-morpholin-4-ylpropanethioate
CID 126560086
S-(3,3-dimethylbutyl) 3-morpholin-4-ylpropanethioate
CID 123525707
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
1-(4-methylphenyl)sulfanyl-4-morpholin-4-ylbutan-2-one
CID 10265632
[(1S,2S)-2-(morpholin-4-ylmethyl)cyclopropyl]methyl 4-methylbenzenesulfonate
CID 153422676
[(1S,2S,3S,4R,5R)-3-hydroxy-2-(3-morpholin-4-ylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 51895319
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl morpholine-4-carboxylate
CID 156867276
4-[4-(4-methylphenyl)sulfanylbutyl]morpholine chloride
CID 53351645
(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate
CID 168756659
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
S-(3,3,6-trimethylhept-5-enyl) 3-morpholin-4-ylpropanethioate
CID 142320786
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315

Frequently Asked Questions

What is the IUPAC name of S-[2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropyl] 3-morpholin-4-ylpropanethioate?
The IUPAC name of S-[2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropyl] 3-morpholin-4-ylpropanethioate (CID 89394461) is S-[2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropyl] 3-morpholin-4-ylpropanethioate.
What is the SMILES notation for S-[2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropyl] 3-morpholin-4-ylpropanethioate?
The canonical SMILES for S-[2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropyl] 3-morpholin-4-ylpropanethioate is Cc1ccc(S(=O)(=O)OCC(C)(C)CSC(=O)CCN2CCOCC2)cc1.
What is the InChIKey of S-[2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropyl] 3-morpholin-4-ylpropanethioate?
The InChIKey is OMIZZJINDHAURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5S2/c1-16-4-6-17(7-5-16)27(22,23)25-14-19(2,3)15-26-18(21)8-9-20-10-12-24-13-11-20/h4-7H,8-15H2,1-3H3.
What are the key properties of S-[2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropyl] 3-morpholin-4-ylpropanethioate?
S-[2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropyl] 3-morpholin-4-ylpropanethioate has a molecular weight of 415.58 g/mol, XLogP of 2.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropyl] 3-morpholin-4-ylpropanethioate is sourced from PubChem (CID 89394461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).