(2S,3R,4R)-1,1-bis(ethylsulfanyl)hexane-2,3,4-triol

C10H22O3S2 — CID 118442091

IUPAC(2S,3R,4R)-1,1-bis(ethylsulfanyl)hexane-2,3,4-triol
SMILESCCSC(SCC)[C@@H](O)[C@H](O)[C@H](O)CC
InChIInChI=1S/C10H22O3S2/c1-4-7(11)8(12)9(13)10(14-5-2)15-6-3/h7-13H,4-6H2,1-3H3/t7-,8-,9+/m1/s1
InChIKeyNLDLFFIZRLDWST-HLTSFMKQSA-N
MW254.42 g/mol
LogP1.31
Rot. Bonds8

About (2S,3R,4R)-1,1-bis(ethylsulfanyl)hexane-2,3,4-triol

(2S,3R,4R)-1,1-bis(ethylsulfanyl)hexane-2,3,4-triol (PubChem CID 118442091) has the molecular formula C10H22O3S2 and a molecular weight of 254.42 g/mol. Its IUPAC name is (2S,3R,4R)-1,1-bis(ethylsulfanyl)hexane-2,3,4-triol.

Molecular Properties

Compound Name(2S,3R,4R)-1,1-bis(ethylsulfanyl)hexane-2,3,4-triol
PubChem CID118442091
Molecular FormulaC10H22O3S2
Molecular Weight254.42 g/mol
Exact Mass254.10
IUPAC Name(2S,3R,4R)-1,1-bis(ethylsulfanyl)hexane-2,3,4-triol
SMILESCCSC(SCC)[C@@H](O)[C@H](O)[C@H](O)CC
InChIInChI=1S/C10H22O3S2/c1-4-7(11)8(12)9(13)10(14-5-2)15-6-3/h7-13H,4-6H2,1-3H3/t7-,8-,9+/m1/s1
InChIKeyNLDLFFIZRLDWST-HLTSFMKQSA-N
XLogP1.31
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 51.31
H-Bond Donors ≤ 53
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

D-Glucose, diethyl dithioacetal
CID 657375
1,1-Bis(ethylsulfanyl)hexane-2,3,4,5-tetrol
CID 219978
D-Glucose diethyl dithioacetal
CID 95420
4-(1,3-Dithiolan-2-yl)butane-1,2,3-triol
CID 273711
L-Rhamnose diethyl mercaptal
CID 25209258
(2R,3R,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol
CID 2817253
Diethylmercaptal-D-arabinose
CID 95553
L-Mannose, 6-deoxy-, cyclic 1,3-propanediyl dithioacetal
CID 54766604
2-S-Ethyl-2-thio-D-mannose diethyl dithioacetal
CID 124044
(2R,3R,4R)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol
CID 7321539
L-Arabinose diethyldithioacetal
CID 6710813
(2R,3S,4R)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol
CID 6710816

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1,1-bis(ethylsulfanyl)hexane-2,3,4-triol?
The IUPAC name of (2S,3R,4R)-1,1-bis(ethylsulfanyl)hexane-2,3,4-triol (CID 118442091) is (2S,3R,4R)-1,1-bis(ethylsulfanyl)hexane-2,3,4-triol.
What is the SMILES notation for (2S,3R,4R)-1,1-bis(ethylsulfanyl)hexane-2,3,4-triol?
The canonical SMILES for (2S,3R,4R)-1,1-bis(ethylsulfanyl)hexane-2,3,4-triol is CCSC(SCC)[C@@H](O)[C@H](O)[C@H](O)CC.
What is the InChIKey of (2S,3R,4R)-1,1-bis(ethylsulfanyl)hexane-2,3,4-triol?
The InChIKey is NLDLFFIZRLDWST-HLTSFMKQSA-N. The full InChI is InChI=1S/C10H22O3S2/c1-4-7(11)8(12)9(13)10(14-5-2)15-6-3/h7-13H,4-6H2,1-3H3/t7-,8-,9+/m1/s1.
What are the key properties of (2S,3R,4R)-1,1-bis(ethylsulfanyl)hexane-2,3,4-triol?
(2S,3R,4R)-1,1-bis(ethylsulfanyl)hexane-2,3,4-triol has a molecular weight of 254.42 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-1,1-bis(ethylsulfanyl)hexane-2,3,4-triol is sourced from PubChem (CID 118442091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).