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

C13H26O5S — CID 561567

IUPAC2-heptylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCSC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C13H26O5S/c1-2-3-4-5-6-7-19-13-12(17)11(16)10(15)9(8-14)18-13/h9-17H,2-8H2,1H3
InChIKeyHPEGNLMTTNTJSP-UHFFFAOYSA-N
MW294.41 g/mol
LogP0.49
Rot. Bonds8

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

2-heptylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 561567) has the molecular formula C13H26O5S and a molecular weight of 294.41 g/mol. Its IUPAC name is 2-heptylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-heptylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID561567
Molecular FormulaC13H26O5S
Molecular Weight294.41 g/mol
Exact Mass294.15
IUPAC Name2-heptylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCSC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C13H26O5S/c1-2-3-4-5-6-7-19-13-12(17)11(16)10(15)9(8-14)18-13/h9-17H,2-8H2,1H3
InChIKeyHPEGNLMTTNTJSP-UHFFFAOYSA-N
XLogP0.49
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 50.49
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
Ethyl 1-thio-D-galactopyranoside
CID 10466198
Octyl beta-D-thioglucopyranoside
CID 656909
Methyl 1-thio-beta-D-galactopyranoside
CID 10036019
n-Heptyl beta-D-thioglucoside
CID 656917
Octyl 1-thiohexopyranoside
CID 363418
Thiodigalactoside
CID 119138
Propyl Thiopropyl Alpha-D-Mannopyranoside
CID 57339138
isopropyl-beta-D-thioglucopyranoside
CID 2802070
5-Thio-alpha-D-glucopyranose
CID 5288443
(3R,4S,5S,6R)-6-(hydroxymethyl)thiane-2,3,4,5-tetrol
CID 2724400
(2S,3R,4S,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-methoxyhexane-1,2,3,5-tetrol chloride
CID 46945258

Frequently Asked Questions

What is the IUPAC name of 2-heptylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-heptylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol (CID 561567) is 2-heptylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-heptylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-heptylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCSC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-heptylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HPEGNLMTTNTJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O5S/c1-2-3-4-5-6-7-19-13-12(17)11(16)10(15)9(8-14)18-13/h9-17H,2-8H2,1H3.
What are the key properties of 2-heptylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
2-heptylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 294.41 g/mol, XLogP of 0.49, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 561567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).