2,2,2-trichloroethyl N-[(2R,3R,4R,5R)-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl]-N-methylcarbamate

C15H18Cl3NO5S — CID 56833680

IUPAC2,2,2-trichloroethyl N-[(2R,3R,4R,5R)-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OCC(Cl)(Cl)Cl)[C@@H]1[C@@H](O)[C@H](O)CO[C@@H]1Sc1ccccc1
InChIInChI=1S/C15H18Cl3NO5S/c1-19(14(22)24-8-15(16,17)18)11-12(21)10(20)7-23-13(11)25-9-5-3-2-4-6-9/h2-6,10-13,20-21H,7-8H2,1H3/t10-,11-,12+,13-/m1/s1
InChIKeyNJXPPWBUICEAHZ-FVCCEPFGSA-N
MW430.74 g/mol
LogP2.66
Rot. Bonds4

About 2,2,2-trichloroethyl N-[(2R,3R,4R,5R)-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl]-N-methylcarbamate

2,2,2-trichloroethyl N-[(2R,3R,4R,5R)-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl]-N-methylcarbamate (PubChem CID 56833680) has the molecular formula C15H18Cl3NO5S and a molecular weight of 430.74 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(2R,3R,4R,5R)-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(2R,3R,4R,5R)-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl]-N-methylcarbamate
PubChem CID56833680
Molecular FormulaC15H18Cl3NO5S
Molecular Weight430.74 g/mol
Exact Mass429.00
IUPAC Name2,2,2-trichloroethyl N-[(2R,3R,4R,5R)-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OCC(Cl)(Cl)Cl)[C@@H]1[C@@H](O)[C@H](O)CO[C@@H]1Sc1ccccc1
InChIInChI=1S/C15H18Cl3NO5S/c1-19(14(22)24-8-15(16,17)18)11-12(21)10(20)7-23-13(11)25-9-5-3-2-4-6-9/h2-6,10-13,20-21H,7-8H2,1H3/t10-,11-,12+,13-/m1/s1
InChIKeyNJXPPWBUICEAHZ-FVCCEPFGSA-N
XLogP2.66
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.74
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(2R,3R,4R,5R)-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl]-N-methylcarbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(2R,3R,4R,5R)-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl]-N-methylcarbamate (CID 56833680) is 2,2,2-trichloroethyl N-[(2R,3R,4R,5R)-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl]-N-methylcarbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(2R,3R,4R,5R)-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl]-N-methylcarbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(2R,3R,4R,5R)-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl]-N-methylcarbamate is CN(C(=O)OCC(Cl)(Cl)Cl)[C@@H]1[C@@H](O)[C@H](O)CO[C@@H]1Sc1ccccc1.
What is the InChIKey of 2,2,2-trichloroethyl N-[(2R,3R,4R,5R)-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl]-N-methylcarbamate?
The InChIKey is NJXPPWBUICEAHZ-FVCCEPFGSA-N. The full InChI is InChI=1S/C15H18Cl3NO5S/c1-19(14(22)24-8-15(16,17)18)11-12(21)10(20)7-23-13(11)25-9-5-3-2-4-6-9/h2-6,10-13,20-21H,7-8H2,1H3/t10-,11-,12+,13-/m1/s1.
What are the key properties of 2,2,2-trichloroethyl N-[(2R,3R,4R,5R)-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl]-N-methylcarbamate?
2,2,2-trichloroethyl N-[(2R,3R,4R,5R)-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl]-N-methylcarbamate has a molecular weight of 430.74 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(2R,3R,4R,5R)-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 56833680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).