(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-(4-thiophen-3-yltriazol-1-yl)oxane-3,5-diol

C18H17Cl2N3O4S2 — CID 139328189

IUPAC(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-(4-thiophen-3-yltriazol-1-yl)oxane-3,5-diol
SMILESOC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3ccsc3)nn2)[C@H]1O
InChIInChI=1S/C18H17Cl2N3O4S2/c19-11-2-1-10(5-12(11)20)29-18-17(26)15(16(25)14(7-24)27-18)23-6-13(21-22-23)9-3-4-28-8-9/h1-6,8,14-18,24-26H,7H2/t14-,15+,16+,17-,18-/m1/s1
InChIKeyYPLBYIHMHBFKDC-DISONHOPSA-N
MW474.39 g/mol
LogP3.09
Rot. Bonds5

About (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-(4-thiophen-3-yltriazol-1-yl)oxane-3,5-diol

(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-(4-thiophen-3-yltriazol-1-yl)oxane-3,5-diol (PubChem CID 139328189) has the molecular formula C18H17Cl2N3O4S2 and a molecular weight of 474.39 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-(4-thiophen-3-yltriazol-1-yl)oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-(4-thiophen-3-yltriazol-1-yl)oxane-3,5-diol
PubChem CID139328189
Molecular FormulaC18H17Cl2N3O4S2
Molecular Weight474.39 g/mol
Exact Mass473.00
IUPAC Name(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-(4-thiophen-3-yltriazol-1-yl)oxane-3,5-diol
SMILESOC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3ccsc3)nn2)[C@H]1O
InChIInChI=1S/C18H17Cl2N3O4S2/c19-11-2-1-10(5-12(11)20)29-18-17(26)15(16(25)14(7-24)27-18)23-6-13(21-22-23)9-3-4-28-8-9/h1-6,8,14-18,24-26H,7H2/t14-,15+,16+,17-,18-/m1/s1
InChIKeyYPLBYIHMHBFKDC-DISONHOPSA-N
XLogP3.09
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-(4-thiophen-3-yltriazol-1-yl)oxane-3,5-diol with MolForge

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Related Compounds

(2R,5R)-4-[4-(2-chloro-1,3-thiazol-4-yl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 142620379
(2R,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 162699952
(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122443457
(2R,5R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(3,5-difluoro-4-methoxyphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 148827212
(2R,3R,4S,5R,6R)-2-(4-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122443407
4-[1-[(2R,4S,5R)-2-(3-chloro-4-methylphenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one
CID 155634959
(2R,3R,4S,5R,6R)-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol
CID 139328253
(2S,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-[3-fluoro-5-(1H-imidazol-2-ylmethoxymethyl)phenyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 172559704
4-[1-[(2R,5R)-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one
CID 162619511
(3R,6R)-2-(hydroxymethyl)-4-[4-(1,3,4-thiadiazol-2-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxane-3,5-diol
CID 152812318
(2R,4S,5R)-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122468143
(3R,4S,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 166587171

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-(4-thiophen-3-yltriazol-1-yl)oxane-3,5-diol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-(4-thiophen-3-yltriazol-1-yl)oxane-3,5-diol (CID 139328189) is (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-(4-thiophen-3-yltriazol-1-yl)oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-(4-thiophen-3-yltriazol-1-yl)oxane-3,5-diol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-(4-thiophen-3-yltriazol-1-yl)oxane-3,5-diol is OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3ccsc3)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-(4-thiophen-3-yltriazol-1-yl)oxane-3,5-diol?
The InChIKey is YPLBYIHMHBFKDC-DISONHOPSA-N. The full InChI is InChI=1S/C18H17Cl2N3O4S2/c19-11-2-1-10(5-12(11)20)29-18-17(26)15(16(25)14(7-24)27-18)23-6-13(21-22-23)9-3-4-28-8-9/h1-6,8,14-18,24-26H,7H2/t14-,15+,16+,17-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-(4-thiophen-3-yltriazol-1-yl)oxane-3,5-diol?
(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-(4-thiophen-3-yltriazol-1-yl)oxane-3,5-diol has a molecular weight of 474.39 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-(4-thiophen-3-yltriazol-1-yl)oxane-3,5-diol is sourced from PubChem (CID 139328189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).