6,6-bis(ethylsulfanyl)-4-methylhexane-1,2,3,5-tetrol

C11H24O4S2 — CID 585952

IUPAC6,6-bis(ethylsulfanyl)-4-methylhexane-1,2,3,5-tetrol
SMILESCCSC(SCC)C(O)C(C)C(O)C(O)CO
InChIInChI=1S/C11H24O4S2/c1-4-16-11(17-5-2)10(15)7(3)9(14)8(13)6-12/h7-15H,4-6H2,1-3H3
InChIKeyUWNJWPYFQCBHAZ-UHFFFAOYSA-N
MW284.44 g/mol
LogP0.53
Rot. Bonds9

About 6,6-bis(ethylsulfanyl)-4-methylhexane-1,2,3,5-tetrol

6,6-bis(ethylsulfanyl)-4-methylhexane-1,2,3,5-tetrol (PubChem CID 585952) has the molecular formula C11H24O4S2 and a molecular weight of 284.44 g/mol. Its IUPAC name is 6,6-bis(ethylsulfanyl)-4-methylhexane-1,2,3,5-tetrol.

Molecular Properties

Compound Name6,6-bis(ethylsulfanyl)-4-methylhexane-1,2,3,5-tetrol
PubChem CID585952
Molecular FormulaC11H24O4S2
Molecular Weight284.44 g/mol
Exact Mass284.11
IUPAC Name6,6-bis(ethylsulfanyl)-4-methylhexane-1,2,3,5-tetrol
SMILESCCSC(SCC)C(O)C(C)C(O)C(O)CO
InChIInChI=1S/C11H24O4S2/c1-4-16-11(17-5-2)10(15)7(3)9(14)8(13)6-12/h7-15H,4-6H2,1-3H3
InChIKeyUWNJWPYFQCBHAZ-UHFFFAOYSA-N
XLogP0.53
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 50.53
H-Bond Donors ≤ 54
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

D-Glucose, diethyl dithioacetal
CID 657375
D-Glucose, diethyl mercaptal
CID 95420
2-S-Ethyl-2-thio-D-mannose diethyl dithioacetal
CID 124044
(2S,3R,4R,5S)-6,6-bis(ethylsulfanyl)hexane-1,2,3,4,5-pentol
CID 6710827
D-Galactose diethyldithioacetal
CID 2825807
Mannose diethyl dithioacetal
CID 7058115
8,8-Bis-ethylsulfanyl-octane-1,2,3,4,5,6,7-heptaol
CID 220194
(2R,3S,4R)-6,6-bis(ethylsulfanyl)hexane-1,2,3,4-tetrol
CID 479302
D-arabino-Hexose, 2-deoxy-, diethyl mercaptal
CID 248658
6,6-Bis(methylsulfanyl)hexane-1,2,3,4,5-pentol
CID 298312
D-Allose, diethyl dithioacetal
CID 7058114
(2R,3R,4R)-5,5-bis(2-methylpropylsulfanyl)pentane-1,2,3,4-tetrol
CID 92251456

Frequently Asked Questions

What is the IUPAC name of 6,6-bis(ethylsulfanyl)-4-methylhexane-1,2,3,5-tetrol?
The IUPAC name of 6,6-bis(ethylsulfanyl)-4-methylhexane-1,2,3,5-tetrol (CID 585952) is 6,6-bis(ethylsulfanyl)-4-methylhexane-1,2,3,5-tetrol.
What is the SMILES notation for 6,6-bis(ethylsulfanyl)-4-methylhexane-1,2,3,5-tetrol?
The canonical SMILES for 6,6-bis(ethylsulfanyl)-4-methylhexane-1,2,3,5-tetrol is CCSC(SCC)C(O)C(C)C(O)C(O)CO.
What is the InChIKey of 6,6-bis(ethylsulfanyl)-4-methylhexane-1,2,3,5-tetrol?
The InChIKey is UWNJWPYFQCBHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O4S2/c1-4-16-11(17-5-2)10(15)7(3)9(14)8(13)6-12/h7-15H,4-6H2,1-3H3.
What are the key properties of 6,6-bis(ethylsulfanyl)-4-methylhexane-1,2,3,5-tetrol?
6,6-bis(ethylsulfanyl)-4-methylhexane-1,2,3,5-tetrol has a molecular weight of 284.44 g/mol, XLogP of 0.53, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis(ethylsulfanyl)-4-methylhexane-1,2,3,5-tetrol is sourced from PubChem (CID 585952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).