(2S,3S,4R,5S,6S)-2-[(4-ethoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol

C15H22O5S — CID 155883008

IUPAC(2S,3S,4R,5S,6S)-2-[(4-ethoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol
SMILESCCOc1ccc(CS[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C15H22O5S/c1-3-19-11-6-4-10(5-7-11)8-21-15-14(18)13(17)12(16)9(2)20-15/h4-7,9,12-18H,3,8H2,1-2H3/t9-,12+,13+,14-,15-/m0/s1
InChIKeyBRIKQFUHODMCDB-KTDXIVQUSA-N
MW314.40 g/mol
LogP1.15
Rot. Bonds5

About (2S,3S,4R,5S,6S)-2-[(4-ethoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol

(2S,3S,4R,5S,6S)-2-[(4-ethoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol (PubChem CID 155883008) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-2-[(4-ethoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6S)-2-[(4-ethoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol
PubChem CID155883008
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name(2S,3S,4R,5S,6S)-2-[(4-ethoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol
SMILESCCOc1ccc(CS[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C15H22O5S/c1-3-19-11-6-4-10(5-7-11)8-21-15-14(18)13(17)12(16)9(2)20-15/h4-7,9,12-18H,3,8H2,1-2H3/t9-,12+,13+,14-,15-/m0/s1
InChIKeyBRIKQFUHODMCDB-KTDXIVQUSA-N
XLogP1.15
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-2-[(4-ethoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S,6S)-2-[(4-ethoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol (CID 155883008) is (2S,3S,4R,5S,6S)-2-[(4-ethoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S,6S)-2-[(4-ethoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S,6S)-2-[(4-ethoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol is CCOc1ccc(CS[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (2S,3S,4R,5S,6S)-2-[(4-ethoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol?
The InChIKey is BRIKQFUHODMCDB-KTDXIVQUSA-N. The full InChI is InChI=1S/C15H22O5S/c1-3-19-11-6-4-10(5-7-11)8-21-15-14(18)13(17)12(16)9(2)20-15/h4-7,9,12-18H,3,8H2,1-2H3/t9-,12+,13+,14-,15-/m0/s1.
What are the key properties of (2S,3S,4R,5S,6S)-2-[(4-ethoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol?
(2S,3S,4R,5S,6S)-2-[(4-ethoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol has a molecular weight of 314.40 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6S)-2-[(4-ethoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 155883008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).