(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C18H21ClO5S2 — CID 56680435

IUPAC(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCSc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIInChI=1S/C18H21ClO5S2/c1-25-11-4-2-9(3-5-11)6-10-7-13(26-18(10)19)17-16(23)15(22)14(21)12(8-20)24-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3/t12-,14-,15+,16-,17+/m1/s1
InChIKeyOEHIDBCDQAUDJR-CMZRPVNOSA-N
MW416.95 g/mol
LogP2.23
Rot. Bonds5

About (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56680435) has the molecular formula C18H21ClO5S2 and a molecular weight of 416.95 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56680435
Molecular FormulaC18H21ClO5S2
Molecular Weight416.95 g/mol
Exact Mass416.05
IUPAC Name(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCSc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIInChI=1S/C18H21ClO5S2/c1-25-11-4-2-9(3-5-11)6-10-7-13(26-18(10)19)17-16(23)15(22)14(21)12(8-20)24-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3/t12-,14-,15+,16-,17+/m1/s1
InChIKeyOEHIDBCDQAUDJR-CMZRPVNOSA-N
XLogP2.23
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 56680435) is (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CSc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OEHIDBCDQAUDJR-CMZRPVNOSA-N. The full InChI is InChI=1S/C18H21ClO5S2/c1-25-11-4-2-9(3-5-11)6-10-7-13(26-18(10)19)17-16(23)15(22)14(21)12(8-20)24-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3/t12-,14-,15+,16-,17+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 416.95 g/mol, XLogP of 2.23, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56680435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).