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

C10H18O4S2 — CID 576645

IUPAC2-[(2-methyl-1,3-dithiolan-2-yl)methyl]oxane-3,4,5-triol
SMILESCC1(CC2OCC(O)C(O)C2O)SCCS1
InChIInChI=1S/C10H18O4S2/c1-10(15-2-3-16-10)4-7-9(13)8(12)6(11)5-14-7/h6-9,11-13H,2-5H2,1H3
InChIKeyIFWRIRFWERJAGP-UHFFFAOYSA-N
MW266.38 g/mol
LogP0.05
Rot. Bonds2

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

2-[(2-methyl-1,3-dithiolan-2-yl)methyl]oxane-3,4,5-triol (PubChem CID 576645) has the molecular formula C10H18O4S2 and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-dithiolan-2-yl)methyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(2-methyl-1,3-dithiolan-2-yl)methyl]oxane-3,4,5-triol
PubChem CID576645
Molecular FormulaC10H18O4S2
Molecular Weight266.38 g/mol
Exact Mass266.06
IUPAC Name2-[(2-methyl-1,3-dithiolan-2-yl)methyl]oxane-3,4,5-triol
SMILESCC1(CC2OCC(O)C(O)C2O)SCCS1
InChIInChI=1S/C10H18O4S2/c1-10(15-2-3-16-10)4-7-9(13)8(12)6(11)5-14-7/h6-9,11-13H,2-5H2,1H3
InChIKeyIFWRIRFWERJAGP-UHFFFAOYSA-N
XLogP0.05
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 50.05
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
(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-tridecoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 54586701
(2R,3S,4S)-1-[(2S,3S)-3-heptoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 127052423
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-dithiolan-2-yl)methyl]oxane-3,4,5-triol?
The IUPAC name of 2-[(2-methyl-1,3-dithiolan-2-yl)methyl]oxane-3,4,5-triol (CID 576645) is 2-[(2-methyl-1,3-dithiolan-2-yl)methyl]oxane-3,4,5-triol.
What is the SMILES notation for 2-[(2-methyl-1,3-dithiolan-2-yl)methyl]oxane-3,4,5-triol?
The canonical SMILES for 2-[(2-methyl-1,3-dithiolan-2-yl)methyl]oxane-3,4,5-triol is CC1(CC2OCC(O)C(O)C2O)SCCS1.
What is the InChIKey of 2-[(2-methyl-1,3-dithiolan-2-yl)methyl]oxane-3,4,5-triol?
The InChIKey is IFWRIRFWERJAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S2/c1-10(15-2-3-16-10)4-7-9(13)8(12)6(11)5-14-7/h6-9,11-13H,2-5H2,1H3.
What are the key properties of 2-[(2-methyl-1,3-dithiolan-2-yl)methyl]oxane-3,4,5-triol?
2-[(2-methyl-1,3-dithiolan-2-yl)methyl]oxane-3,4,5-triol has a molecular weight of 266.38 g/mol, XLogP of 0.05, 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-dithiolan-2-yl)methyl]oxane-3,4,5-triol is sourced from PubChem (CID 576645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).