(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-propylsulfanylpropoxy)oxane-3,4,5-triol

C12H24O6S — CID 57339138

IUPAC(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-propylsulfanylpropoxy)oxane-3,4,5-triol
SMILESCCCSCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H24O6S/c1-2-5-19-6-3-4-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11+,12+/m1/s1
InChIKeyVPHBOBPNUZWASC-GCHJQGSQSA-N
MW296.39 g/mol
LogP-0.66
Rot. Bonds8

About (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-propylsulfanylpropoxy)oxane-3,4,5-triol

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-propylsulfanylpropoxy)oxane-3,4,5-triol (PubChem CID 57339138) has the molecular formula C12H24O6S and a molecular weight of 296.39 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-propylsulfanylpropoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-propylsulfanylpropoxy)oxane-3,4,5-triol
PubChem CID57339138
Molecular FormulaC12H24O6S
Molecular Weight296.39 g/mol
Exact Mass296.13
IUPAC Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-propylsulfanylpropoxy)oxane-3,4,5-triol
SMILESCCCSCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H24O6S/c1-2-5-19-6-3-4-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11+,12+/m1/s1
InChIKeyVPHBOBPNUZWASC-GCHJQGSQSA-N
XLogP-0.66
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-propylsulfanylpropoxy)oxane-3,4,5-triol with MolForge

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Related Compounds

isopropyl beta-D-thiogalactopyranoside
CID 656894
Ethyl 1-thio-D-galactopyranoside
CID 10466198
Methyl-2-S-(Alpha-D-Mannopyranosyl)-2-Thio-Alpha-D-Mannopyranoside
CID 656957
n-Heptyl beta-D-thioglucoside
CID 656917
Thiocellobiose
CID 446272
isopropyl-beta-D-thioglucopyranoside
CID 2802070
O1-Methyl-4-deoxy-4-thio-alpha-D-glucose
CID 446000
O1-Methyl-4-deoxy-4-thio-beta-D-glucose
CID 447600
2-(Hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
CID 552632
Octyl 4-O-Beta-D-Allopyranosyl-1-Thio-Beta-D-Altropyranoside
CID 86290234
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5288481
4-Methylthio-Alpha-D-Mannose
CID 5288724

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-propylsulfanylpropoxy)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-propylsulfanylpropoxy)oxane-3,4,5-triol (CID 57339138) is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-propylsulfanylpropoxy)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-propylsulfanylpropoxy)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-propylsulfanylpropoxy)oxane-3,4,5-triol is CCCSCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-propylsulfanylpropoxy)oxane-3,4,5-triol?
The InChIKey is VPHBOBPNUZWASC-GCHJQGSQSA-N. The full InChI is InChI=1S/C12H24O6S/c1-2-5-19-6-3-4-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11+,12+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-propylsulfanylpropoxy)oxane-3,4,5-triol?
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-propylsulfanylpropoxy)oxane-3,4,5-triol has a molecular weight of 296.39 g/mol, XLogP of -0.66, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-propylsulfanylpropoxy)oxane-3,4,5-triol is sourced from PubChem (CID 57339138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).