(3S,4R)-6-[4-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)phenyl]-2-methylsulfanyloxane-3,4-diol

C21H23ClO4S — CID 170242742

IUPAC(3S,4R)-6-[4-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)phenyl]-2-methylsulfanyloxane-3,4-diol
SMILESCSC1OC(c2ccc(Cl)c(Cc3ccc4c(c3)CCO4)c2)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H23ClO4S/c1-27-21-20(24)17(23)11-19(26-21)13-3-4-16(22)15(10-13)9-12-2-5-18-14(8-12)6-7-25-18/h2-5,8,10,17,19-21,23-24H,6-7,9,11H2,1H3/t17-,19?,20+,21?/m1/s1
InChIKeyPVDLVHSSZUXSEH-PPXMBRMGSA-N
MW406.93 g/mol
LogP3.74
Rot. Bonds4

About (3S,4R)-6-[4-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)phenyl]-2-methylsulfanyloxane-3,4-diol

(3S,4R)-6-[4-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)phenyl]-2-methylsulfanyloxane-3,4-diol (PubChem CID 170242742) has the molecular formula C21H23ClO4S and a molecular weight of 406.93 g/mol. Its IUPAC name is (3S,4R)-6-[4-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)phenyl]-2-methylsulfanyloxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-6-[4-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)phenyl]-2-methylsulfanyloxane-3,4-diol
PubChem CID170242742
Molecular FormulaC21H23ClO4S
Molecular Weight406.93 g/mol
Exact Mass406.10
IUPAC Name(3S,4R)-6-[4-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)phenyl]-2-methylsulfanyloxane-3,4-diol
SMILESCSC1OC(c2ccc(Cl)c(Cc3ccc4c(c3)CCO4)c2)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H23ClO4S/c1-27-21-20(24)17(23)11-19(26-21)13-3-4-16(22)15(10-13)9-12-2-5-18-14(8-12)6-7-25-18/h2-5,8,10,17,19-21,23-24H,6-7,9,11H2,1H3/t17-,19?,20+,21?/m1/s1
InChIKeyPVDLVHSSZUXSEH-PPXMBRMGSA-N
XLogP3.74
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.93
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-6-[4-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)phenyl]-2-methylsulfanyloxane-3,4-diol with MolForge

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

Launch Full Analysis

Related Compounds

5-[(2-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 141276691
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 66562003
(3R,4R,5S,6R)-2-[4-chloro-3-[(4-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 139551163
2-[3-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-ethylphenyl]-6-methoxyoxane-3,4,5-triol
CID 77142979
(2S,3R,4R,5S,6S)-2-[4-ethyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)phenyl]-6-methoxyoxane-3,4,5-triol
CID 66562732
(3'R,4R,4'S,5'S,6'R)-7-chloro-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6'-(hydroxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol
CID 129274446
2-(2-chlorophenyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]acetamide
CID 91813491
2,3-dihydro-1-benzofuran-5-ylmethylazanium
CID 6932006
5-(chloromethyl)-2,3-dihydro-1-benzofuran
CID 11789614
3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-methylamino]cyclobutane-1-carboxylic acid
CID 136583552
(4S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4,6-dimethyloxane;ethene
CID 143898482
(9aS)-7-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-9-ol
CID 144637106

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-6-[4-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)phenyl]-2-methylsulfanyloxane-3,4-diol?
The IUPAC name of (3S,4R)-6-[4-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)phenyl]-2-methylsulfanyloxane-3,4-diol (CID 170242742) is (3S,4R)-6-[4-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)phenyl]-2-methylsulfanyloxane-3,4-diol.
What is the SMILES notation for (3S,4R)-6-[4-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)phenyl]-2-methylsulfanyloxane-3,4-diol?
The canonical SMILES for (3S,4R)-6-[4-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)phenyl]-2-methylsulfanyloxane-3,4-diol is CSC1OC(c2ccc(Cl)c(Cc3ccc4c(c3)CCO4)c2)C[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R)-6-[4-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)phenyl]-2-methylsulfanyloxane-3,4-diol?
The InChIKey is PVDLVHSSZUXSEH-PPXMBRMGSA-N. The full InChI is InChI=1S/C21H23ClO4S/c1-27-21-20(24)17(23)11-19(26-21)13-3-4-16(22)15(10-13)9-12-2-5-18-14(8-12)6-7-25-18/h2-5,8,10,17,19-21,23-24H,6-7,9,11H2,1H3/t17-,19?,20+,21?/m1/s1.
What are the key properties of (3S,4R)-6-[4-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)phenyl]-2-methylsulfanyloxane-3,4-diol?
(3S,4R)-6-[4-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)phenyl]-2-methylsulfanyloxane-3,4-diol has a molecular weight of 406.93 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-6-[4-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)phenyl]-2-methylsulfanyloxane-3,4-diol is sourced from PubChem (CID 170242742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).