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

C19H23ClO5S2 — CID 56677111

IUPAC(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCSc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIInChI=1S/C19H23ClO5S2/c1-2-26-12-5-3-10(4-6-12)7-11-8-14(27-19(11)20)18-17(24)16(23)15(22)13(9-21)25-18/h3-6,8,13,15-18,21-24H,2,7,9H2,1H3/t13-,15-,16+,17-,18+/m1/s1
InChIKeyKKDNAOYRUUWZDB-LHKMKVQPSA-N
MW430.98 g/mol
LogP2.62
Rot. Bonds6

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

(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56677111) has the molecular formula C19H23ClO5S2 and a molecular weight of 430.98 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylsulfanylphenyl)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-ethylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56677111
Molecular FormulaC19H23ClO5S2
Molecular Weight430.98 g/mol
Exact Mass430.07
IUPAC Name(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCSc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIInChI=1S/C19H23ClO5S2/c1-2-26-12-5-3-10(4-6-12)7-11-8-14(27-19(11)20)18-17(24)16(23)15(22)13(9-21)25-18/h3-6,8,13,15-18,21-24H,2,7,9H2,1H3/t13-,15-,16+,17-,18+/m1/s1
InChIKeyKKDNAOYRUUWZDB-LHKMKVQPSA-N
XLogP2.62
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 52.62
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-ethylsulfanylphenyl)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-ethylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 56677111) is (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylsulfanylphenyl)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-ethylsulfanylphenyl)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-ethylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCSc1ccc(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-ethylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KKDNAOYRUUWZDB-LHKMKVQPSA-N. The full InChI is InChI=1S/C19H23ClO5S2/c1-2-26-12-5-3-10(4-6-12)7-11-8-14(27-19(11)20)18-17(24)16(23)15(22)13(9-21)25-18/h3-6,8,13,15-18,21-24H,2,7,9H2,1H3/t13-,15-,16+,17-,18+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 430.98 g/mol, XLogP of 2.62, 6 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-ethylsulfanylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56677111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).