(2S,3S,4R)-2-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]oxolane-3,4-diol

C10H20O4S2 — CID 100996895

IUPAC(2S,3S,4R)-2-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]oxolane-3,4-diol
SMILESCCSC(SCC)[C@H](O)[C@H]1OC[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H20O4S2/c1-3-15-10(16-4-2)8(13)9-7(12)6(11)5-14-9/h6-13H,3-5H2,1-2H3/t6-,7+,8-,9+/m1/s1
InChIKeyVMVLDMNHEFLYGL-XAVMHZPKSA-N
MW268.40 g/mol
LogP0.30
Rot. Bonds6

About (2S,3S,4R)-2-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]oxolane-3,4-diol

(2S,3S,4R)-2-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]oxolane-3,4-diol (PubChem CID 100996895) has the molecular formula C10H20O4S2 and a molecular weight of 268.40 g/mol. Its IUPAC name is (2S,3S,4R)-2-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R)-2-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]oxolane-3,4-diol
PubChem CID100996895
Molecular FormulaC10H20O4S2
Molecular Weight268.40 g/mol
Exact Mass268.08
IUPAC Name(2S,3S,4R)-2-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]oxolane-3,4-diol
SMILESCCSC(SCC)[C@H](O)[C@H]1OC[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H20O4S2/c1-3-15-10(16-4-2)8(13)9-7(12)6(11)5-14-9/h6-13H,3-5H2,1-2H3/t6-,7+,8-,9+/m1/s1
InChIKeyVMVLDMNHEFLYGL-XAVMHZPKSA-N
XLogP0.30
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R)-2-[1,2-dihydroxy-2-[(2S,3S,4R)-3,4,5-trihydroxyoxan-2-yl]ethyl]oxane-3,4,5-triol
CID 57168192
2-(1-hydroxybutyl)oxolane-3,4-diol
CID 123496613
(2S,3R,4S)-2-[(1R)-1-hydroxyethyl]oxolane-3,4-diol
CID 18667402
(2R,3S,4R)-2-[(1S)-1-hydroxy-2,2-dimethoxyethyl]oxolane-3,4-diol
CID 162949873
(2R,3R,4S)-2-[(1S)-1-hydroxy-2,2-dimethoxyethyl]oxolane-3,4-diol
CID 20835708
(2S,3S,4S)-2-[(1S)-1,2-dihydroxyethyl]oxolane-3,4-diol
CID 11073753
ethyl (2R)-2-[(2S,3S,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate
CID 10856641
(2S,3R,4R,5S)-2-[chloro(hydroxy)methyl]oxane-3,4,5-triol
CID 54301911
(3S)-2-[(1R)-1,2-dihydroxyethyl]oxane-3,4,5-triol
CID 67951819
2-(2,2-dihydroxy-1-methoxyethyl)oxolane-3,4-diol
CID 21353691
octakis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);bis(octadecanoic acid)
CID 173187500
(3R,4S,5R)-2-docosan-2-yloxane-3,4,5-triol
CID 70482325

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R)-2-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]oxolane-3,4-diol (CID 100996895) is (2S,3S,4R)-2-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R)-2-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R)-2-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]oxolane-3,4-diol is CCSC(SCC)[C@H](O)[C@H]1OC[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R)-2-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]oxolane-3,4-diol?
The InChIKey is VMVLDMNHEFLYGL-XAVMHZPKSA-N. The full InChI is InChI=1S/C10H20O4S2/c1-3-15-10(16-4-2)8(13)9-7(12)6(11)5-14-9/h6-13H,3-5H2,1-2H3/t6-,7+,8-,9+/m1/s1.
What are the key properties of (2S,3S,4R)-2-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]oxolane-3,4-diol?
(2S,3S,4R)-2-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]oxolane-3,4-diol has a molecular weight of 268.40 g/mol, XLogP of 0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]oxolane-3,4-diol is sourced from PubChem (CID 100996895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).