(2S,3S,4R)-2-[bis(ethylsulfanyl)methyl]oxolane-3,4-diol

C9H18O3S2 — CID 134882799

IUPAC(2S,3S,4R)-2-[bis(ethylsulfanyl)methyl]oxolane-3,4-diol
SMILESCCSC(SCC)[C@H]1OC[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H18O3S2/c1-3-13-9(14-4-2)8-7(11)6(10)5-12-8/h6-11H,3-5H2,1-2H3/t6-,7+,8+/m1/s1
InChIKeyWNRMFFCEYVJXRI-CSMHCCOUSA-N
MW238.37 g/mol
LogP0.94
Rot. Bonds5

About (2S,3S,4R)-2-[bis(ethylsulfanyl)methyl]oxolane-3,4-diol

(2S,3S,4R)-2-[bis(ethylsulfanyl)methyl]oxolane-3,4-diol (PubChem CID 134882799) has the molecular formula C9H18O3S2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (2S,3S,4R)-2-[bis(ethylsulfanyl)methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R)-2-[bis(ethylsulfanyl)methyl]oxolane-3,4-diol
PubChem CID134882799
Molecular FormulaC9H18O3S2
Molecular Weight238.37 g/mol
Exact Mass238.07
IUPAC Name(2S,3S,4R)-2-[bis(ethylsulfanyl)methyl]oxolane-3,4-diol
SMILESCCSC(SCC)[C@H]1OC[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H18O3S2/c1-3-13-9(14-4-2)8-7(11)6(10)5-12-8/h6-11H,3-5H2,1-2H3/t6-,7+,8+/m1/s1
InChIKeyWNRMFFCEYVJXRI-CSMHCCOUSA-N
XLogP0.94
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S)-1-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 54580834
(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-methoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 54587740
(2R,3S,4S)-1-[(2S,3S)-3-(2,2-dimethylpropoxy)-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 127048314
(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-(2-methylpropoxy)butyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 127051169
(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-pentoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 127052422
4-(1,3-Dithiolan-2-yl)butane-1,2,3-triol
CID 273711
Diethylmercaptal-D-arabinose
CID 95553
(2R,3S,4S)-1-butyl-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 16203275
L-Arabinose diethyldithioacetal
CID 6710813
(2R,3S,4R)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol
CID 6710816
(2R,3R,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol
CID 2817253
(1R,2R,3S,4S)-1-(1,3-dithiolan-2-yl)pentane-1,2,3,4-tetrol
CID 10868410

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-[bis(ethylsulfanyl)methyl]oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R)-2-[bis(ethylsulfanyl)methyl]oxolane-3,4-diol (CID 134882799) is (2S,3S,4R)-2-[bis(ethylsulfanyl)methyl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R)-2-[bis(ethylsulfanyl)methyl]oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R)-2-[bis(ethylsulfanyl)methyl]oxolane-3,4-diol is CCSC(SCC)[C@H]1OC[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R)-2-[bis(ethylsulfanyl)methyl]oxolane-3,4-diol?
The InChIKey is WNRMFFCEYVJXRI-CSMHCCOUSA-N. The full InChI is InChI=1S/C9H18O3S2/c1-3-13-9(14-4-2)8-7(11)6(10)5-12-8/h6-11H,3-5H2,1-2H3/t6-,7+,8+/m1/s1.
What are the key properties of (2S,3S,4R)-2-[bis(ethylsulfanyl)methyl]oxolane-3,4-diol?
(2S,3S,4R)-2-[bis(ethylsulfanyl)methyl]oxolane-3,4-diol has a molecular weight of 238.37 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-[bis(ethylsulfanyl)methyl]oxolane-3,4-diol is sourced from PubChem (CID 134882799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).