2-dodecylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol

C18H36O5S — CID 561565

IUPAC2-dodecylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCSC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C18H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-24-18-17(22)16(21)15(20)14(13-19)23-18/h14-22H,2-13H2,1H3
InChIKeyVECBBXRPIOPXHD-UHFFFAOYSA-N
MW364.55 g/mol
LogP2.44
Rot. Bonds13

About 2-dodecylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol

2-dodecylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 561565) has the molecular formula C18H36O5S and a molecular weight of 364.55 g/mol. Its IUPAC name is 2-dodecylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-dodecylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID561565
Molecular FormulaC18H36O5S
Molecular Weight364.55 g/mol
Exact Mass364.23
IUPAC Name2-dodecylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCSC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C18H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-24-18-17(22)16(21)15(20)14(13-19)23-18/h14-22H,2-13H2,1H3
InChIKeyVECBBXRPIOPXHD-UHFFFAOYSA-N
XLogP2.44
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.55
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

isopropyl beta-D-thiogalactopyranoside
CID 656894
Octyl beta-D-thioglucopyranoside
CID 656909
Ethyl 1-thio-D-galactopyranoside
CID 10466198
Octyl 1-thiohexopyranoside
CID 363418
Methyl 1-thio-beta-D-galactopyranoside
CID 10036019
Thiodigalactoside
CID 119138
n-Heptyl beta-D-thioglucoside
CID 656917
isopropyl-beta-D-thioglucopyranoside
CID 2802070
(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-tridecoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 54586701
2-(Hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
CID 552632
N-Octyl-beta-D-thiogalactopyranoside
CID 53720325
Nonyl 1-thio-beta-D-glucopyranoside
CID 11688375

Frequently Asked Questions

What is the IUPAC name of 2-dodecylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-dodecylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol (CID 561565) is 2-dodecylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-dodecylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-dodecylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCSC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-dodecylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VECBBXRPIOPXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-24-18-17(22)16(21)15(20)14(13-19)23-18/h14-22H,2-13H2,1H3.
What are the key properties of 2-dodecylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
2-dodecylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 364.55 g/mol, XLogP of 2.44, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 561565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).