(3S,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxythiolan-3-ol

C20H22Cl2O4S — CID 118336477

IUPAC(3S,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxythiolan-3-ol
SMILESCOC1S[C@H](COCc2ccc(Cl)cc2)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIInChI=1S/C20H22Cl2O4S/c1-24-20-18(23)19(26-11-14-4-8-16(22)9-5-14)17(27-20)12-25-10-13-2-6-15(21)7-3-13/h2-9,17-20,23H,10-12H2,1H3/t17-,18+,19-,20?/m1/s1
InChIKeyYUKQCKYUJURHQO-BMHONFFRSA-N
MW429.37 g/mol
LogP4.54
Rot. Bonds8

About (3S,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxythiolan-3-ol

(3S,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxythiolan-3-ol (PubChem CID 118336477) has the molecular formula C20H22Cl2O4S and a molecular weight of 429.37 g/mol. Its IUPAC name is (3S,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxythiolan-3-ol.

Molecular Properties

Compound Name(3S,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxythiolan-3-ol
PubChem CID118336477
Molecular FormulaC20H22Cl2O4S
Molecular Weight429.37 g/mol
Exact Mass428.06
IUPAC Name(3S,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxythiolan-3-ol
SMILESCOC1S[C@H](COCc2ccc(Cl)cc2)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIInChI=1S/C20H22Cl2O4S/c1-24-20-18(23)19(26-11-14-4-8-16(22)9-5-14)17(27-20)12-25-10-13-2-6-15(21)7-3-13/h2-9,17-20,23H,10-12H2,1H3/t17-,18+,19-,20?/m1/s1
InChIKeyYUKQCKYUJURHQO-BMHONFFRSA-N
XLogP4.54
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxythiolan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxythiolan-3-ol?
The IUPAC name of (3S,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxythiolan-3-ol (CID 118336477) is (3S,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxythiolan-3-ol.
What is the SMILES notation for (3S,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxythiolan-3-ol?
The canonical SMILES for (3S,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxythiolan-3-ol is COC1S[C@H](COCc2ccc(Cl)cc2)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O.
What is the InChIKey of (3S,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxythiolan-3-ol?
The InChIKey is YUKQCKYUJURHQO-BMHONFFRSA-N. The full InChI is InChI=1S/C20H22Cl2O4S/c1-24-20-18(23)19(26-11-14-4-8-16(22)9-5-14)17(27-20)12-25-10-13-2-6-15(21)7-3-13/h2-9,17-20,23H,10-12H2,1H3/t17-,18+,19-,20?/m1/s1.
What are the key properties of (3S,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxythiolan-3-ol?
(3S,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxythiolan-3-ol has a molecular weight of 429.37 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxythiolan-3-ol is sourced from PubChem (CID 118336477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).