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

C14H20O5S — CID 155883007

IUPAC(2S,3S,4R,5S,6S)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol
SMILESCOc1ccc(CS[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C14H20O5S/c1-8-11(15)12(16)13(17)14(19-8)20-7-9-3-5-10(18-2)6-4-9/h3-6,8,11-17H,7H2,1-2H3/t8-,11+,12+,13-,14-/m0/s1
InChIKeyCIPLAAUZHBURTB-DITHVHIGSA-N
MW300.38 g/mol
LogP0.76
Rot. Bonds4

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

(2S,3S,4R,5S,6S)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol (PubChem CID 155883007) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6S)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol
PubChem CID155883007
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name(2S,3S,4R,5S,6S)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol
SMILESCOc1ccc(CS[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C14H20O5S/c1-8-11(15)12(16)13(17)14(19-8)20-7-9-3-5-10(18-2)6-4-9/h3-6,8,11-17H,7H2,1-2H3/t8-,11+,12+,13-,14-/m0/s1
InChIKeyCIPLAAUZHBURTB-DITHVHIGSA-N
XLogP0.76
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.76
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-methoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S,6S)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol (CID 155883007) is (2S,3S,4R,5S,6S)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S,6S)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S,6S)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol is COc1ccc(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-methoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol?
The InChIKey is CIPLAAUZHBURTB-DITHVHIGSA-N. The full InChI is InChI=1S/C14H20O5S/c1-8-11(15)12(16)13(17)14(19-8)20-7-9-3-5-10(18-2)6-4-9/h3-6,8,11-17H,7H2,1-2H3/t8-,11+,12+,13-,14-/m0/s1.
What are the key properties of (2S,3S,4R,5S,6S)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol?
(2S,3S,4R,5S,6S)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol has a molecular weight of 300.38 g/mol, XLogP of 0.76, 4 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-methoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 155883007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).