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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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).