(2S,3S,4S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]oxolan-3-ol

C13H18O4S — CID 67648335

IUPAC(2S,3S,4S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]oxolan-3-ol
SMILESCOc1ccc(CS[C@H]2CO[C@@H](CO)[C@@H]2O)cc1
InChIInChI=1S/C13H18O4S/c1-16-10-4-2-9(3-5-10)8-18-12-7-17-11(6-14)13(12)15/h2-5,11-15H,6-8H2,1H3/t11-,12-,13-/m0/s1
InChIKeyHZKLWVOKUODEKC-AVGNSLFASA-N
MW270.35 g/mol
LogP1.05
Rot. Bonds5

About (2S,3S,4S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]oxolan-3-ol

(2S,3S,4S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]oxolan-3-ol (PubChem CID 67648335) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is (2S,3S,4S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]oxolan-3-ol
PubChem CID67648335
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name(2S,3S,4S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]oxolan-3-ol
SMILESCOc1ccc(CS[C@H]2CO[C@@H](CO)[C@@H]2O)cc1
InChIInChI=1S/C13H18O4S/c1-16-10-4-2-9(3-5-10)8-18-12-7-17-11(6-14)13(12)15/h2-5,11-15H,6-8H2,1H3/t11-,12-,13-/m0/s1
InChIKeyHZKLWVOKUODEKC-AVGNSLFASA-N
XLogP1.05
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-4-[(4-methoxyphenyl)methylsulfanyl]oxolane-3-carbonitrile
CID 67707263
(2S,3S,4R,5S,6S)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol
CID 155883007
(2R,3S,4S,5S)-2-(hydroxymethyl)-4-(4-methoxyphenyl)oxane-3,4,5-triol
CID 57314036
2-(hydroxymethyl)-4-methoxyoxane-3,5-diol
CID 19699733
(2R,3R,4R,5S)-2-(hydroxymethyl)-4-methoxyoxane-3,5-diol
CID 18645218
(2R,3R,4S,5R,6S)-6-ethylsulfanyl-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methoxy]oxane-3,4-diol
CID 22876210
ethane;2-(hydroxymethyl)oxolane-3,4-diol
CID 168985261
(2S,3R,4R,5R)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 6102335
(3R,4R)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 59922885
4-[(4-methoxyphenyl)methylsulfanyl]pyrazolidine
CID 10242740
(3S,5S)-3,5-bis[(4-methoxyphenyl)methyl]oxan-4-ol
CID 95987412
(2R,3R,4S,5R)-5-(hydroxymethyl)-3-methoxy-4-[(4-methoxyphenyl)methoxy]oxolan-2-ol
CID 171122948

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]oxolan-3-ol?
The IUPAC name of (2S,3S,4S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]oxolan-3-ol (CID 67648335) is (2S,3S,4S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]oxolan-3-ol.
What is the SMILES notation for (2S,3S,4S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]oxolan-3-ol?
The canonical SMILES for (2S,3S,4S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]oxolan-3-ol is COc1ccc(CS[C@H]2CO[C@@H](CO)[C@@H]2O)cc1.
What is the InChIKey of (2S,3S,4S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]oxolan-3-ol?
The InChIKey is HZKLWVOKUODEKC-AVGNSLFASA-N. The full InChI is InChI=1S/C13H18O4S/c1-16-10-4-2-9(3-5-10)8-18-12-7-17-11(6-14)13(12)15/h2-5,11-15H,6-8H2,1H3/t11-,12-,13-/m0/s1.
What are the key properties of (2S,3S,4S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]oxolan-3-ol?
(2S,3S,4S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]oxolan-3-ol has a molecular weight of 270.35 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]oxolan-3-ol is sourced from PubChem (CID 67648335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).