4-O-tert-butyl 11-O-(2,2,2-trichloroethyl) 1,7-dithia-4,11-diazacyclotetradecane-4,11-dicarboxylate

C18H31Cl3N2O4S2 — CID 10601771

IUPAC4-O-tert-butyl 11-O-(2,2,2-trichloroethyl) 1,7-dithia-4,11-diazacyclotetradecane-4,11-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCSCCCN(C(=O)OCC(Cl)(Cl)Cl)CCCSCC1
InChIInChI=1S/C18H31Cl3N2O4S2/c1-17(2,3)27-16(25)23-8-12-28-10-4-6-22(7-5-11-29-13-9-23)15(24)26-14-18(19,20)21/h4-14H2,1-3H3
InChIKeyQLUOWDYLGMDYMG-UHFFFAOYSA-N
MW509.95 g/mol
LogP5.29
Rot. Bonds1

About 4-O-tert-butyl 11-O-(2,2,2-trichloroethyl) 1,7-dithia-4,11-diazacyclotetradecane-4,11-dicarboxylate

4-O-tert-butyl 11-O-(2,2,2-trichloroethyl) 1,7-dithia-4,11-diazacyclotetradecane-4,11-dicarboxylate (PubChem CID 10601771) has the molecular formula C18H31Cl3N2O4S2 and a molecular weight of 509.95 g/mol. Its IUPAC name is 4-O-tert-butyl 11-O-(2,2,2-trichloroethyl) 1,7-dithia-4,11-diazacyclotetradecane-4,11-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 11-O-(2,2,2-trichloroethyl) 1,7-dithia-4,11-diazacyclotetradecane-4,11-dicarboxylate
PubChem CID10601771
Molecular FormulaC18H31Cl3N2O4S2
Molecular Weight509.95 g/mol
Exact Mass508.08
IUPAC Name4-O-tert-butyl 11-O-(2,2,2-trichloroethyl) 1,7-dithia-4,11-diazacyclotetradecane-4,11-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCSCCCN(C(=O)OCC(Cl)(Cl)Cl)CCCSCC1
InChIInChI=1S/C18H31Cl3N2O4S2/c1-17(2,3)27-16(25)23-8-12-28-10-4-6-22(7-5-11-29-13-9-23)15(24)26-14-18(19,20)21/h4-14H2,1-3H3
InChIKeyQLUOWDYLGMDYMG-UHFFFAOYSA-N
XLogP5.29
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.95
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 11-O-(2,2,2-trichloroethyl) 1,7-dithia-4,11-diazacyclotetradecane-4,11-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 11-O-(2,2,2-trichloroethyl) 1,7-dithia-4,11-diazacyclotetradecane-4,11-dicarboxylate (CID 10601771) is 4-O-tert-butyl 11-O-(2,2,2-trichloroethyl) 1,7-dithia-4,11-diazacyclotetradecane-4,11-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 11-O-(2,2,2-trichloroethyl) 1,7-dithia-4,11-diazacyclotetradecane-4,11-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 11-O-(2,2,2-trichloroethyl) 1,7-dithia-4,11-diazacyclotetradecane-4,11-dicarboxylate is CC(C)(C)OC(=O)N1CCSCCCN(C(=O)OCC(Cl)(Cl)Cl)CCCSCC1.
What is the InChIKey of 4-O-tert-butyl 11-O-(2,2,2-trichloroethyl) 1,7-dithia-4,11-diazacyclotetradecane-4,11-dicarboxylate?
The InChIKey is QLUOWDYLGMDYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31Cl3N2O4S2/c1-17(2,3)27-16(25)23-8-12-28-10-4-6-22(7-5-11-29-13-9-23)15(24)26-14-18(19,20)21/h4-14H2,1-3H3.
What are the key properties of 4-O-tert-butyl 11-O-(2,2,2-trichloroethyl) 1,7-dithia-4,11-diazacyclotetradecane-4,11-dicarboxylate?
4-O-tert-butyl 11-O-(2,2,2-trichloroethyl) 1,7-dithia-4,11-diazacyclotetradecane-4,11-dicarboxylate has a molecular weight of 509.95 g/mol, XLogP of 5.29, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 11-O-(2,2,2-trichloroethyl) 1,7-dithia-4,11-diazacyclotetradecane-4,11-dicarboxylate is sourced from PubChem (CID 10601771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).