2-[(2-methyl-1,3-dithian-2-yl)methyl]oxane-3,4,5-triol

C11H20O4S2 — CID 583640

IUPAC2-[(2-methyl-1,3-dithian-2-yl)methyl]oxane-3,4,5-triol
SMILESCC1(CC2OCC(O)C(O)C2O)SCCCS1
InChIInChI=1S/C11H20O4S2/c1-11(16-3-2-4-17-11)5-8-10(14)9(13)7(12)6-15-8/h7-10,12-14H,2-6H2,1H3
InChIKeyXPNLVUBDCKZILB-UHFFFAOYSA-N
MW280.41 g/mol
LogP0.44
Rot. Bonds2

About 2-[(2-methyl-1,3-dithian-2-yl)methyl]oxane-3,4,5-triol

2-[(2-methyl-1,3-dithian-2-yl)methyl]oxane-3,4,5-triol (PubChem CID 583640) has the molecular formula C11H20O4S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-dithian-2-yl)methyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(2-methyl-1,3-dithian-2-yl)methyl]oxane-3,4,5-triol
PubChem CID583640
Molecular FormulaC11H20O4S2
Molecular Weight280.41 g/mol
Exact Mass280.08
IUPAC Name2-[(2-methyl-1,3-dithian-2-yl)methyl]oxane-3,4,5-triol
SMILESCC1(CC2OCC(O)C(O)C2O)SCCCS1
InChIInChI=1S/C11H20O4S2/c1-11(16-3-2-4-17-11)5-8-10(14)9(13)7(12)6-15-8/h7-10,12-14H,2-6H2,1H3
InChIKeyXPNLVUBDCKZILB-UHFFFAOYSA-N
XLogP0.44
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Octyl beta-D-thioglucopyranoside
CID 656909
n-Heptyl beta-D-thioglucoside
CID 656917
Octyl 1-thiohexopyranoside
CID 363418
N-Octyl-beta-D-thiogalactopyranoside
CID 53720325
Nonyl 1-thio-beta-D-glucopyranoside
CID 11688375
Octylthiogalactoside
CID 24802438
(2R,3S,4S,5S,6R)-2-heptylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11335391
(2R,3R,4S,5S,6S)-2-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71456300
(2S,3R,4S,5S,6S)-2-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71459978
Octyl-beta-D-thiogalactoside
CID 132776480
n-heptyl 1-thio-beta-D-xylopyranoside
CID 13325399
Octylthioglucoside
CID 3035440

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-dithian-2-yl)methyl]oxane-3,4,5-triol?
The IUPAC name of 2-[(2-methyl-1,3-dithian-2-yl)methyl]oxane-3,4,5-triol (CID 583640) is 2-[(2-methyl-1,3-dithian-2-yl)methyl]oxane-3,4,5-triol.
What is the SMILES notation for 2-[(2-methyl-1,3-dithian-2-yl)methyl]oxane-3,4,5-triol?
The canonical SMILES for 2-[(2-methyl-1,3-dithian-2-yl)methyl]oxane-3,4,5-triol is CC1(CC2OCC(O)C(O)C2O)SCCCS1.
What is the InChIKey of 2-[(2-methyl-1,3-dithian-2-yl)methyl]oxane-3,4,5-triol?
The InChIKey is XPNLVUBDCKZILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S2/c1-11(16-3-2-4-17-11)5-8-10(14)9(13)7(12)6-15-8/h7-10,12-14H,2-6H2,1H3.
What are the key properties of 2-[(2-methyl-1,3-dithian-2-yl)methyl]oxane-3,4,5-triol?
2-[(2-methyl-1,3-dithian-2-yl)methyl]oxane-3,4,5-triol has a molecular weight of 280.41 g/mol, XLogP of 0.44, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-dithian-2-yl)methyl]oxane-3,4,5-triol is sourced from PubChem (CID 583640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).