4,4-bis(ethylsulfanyl)-1-(2-methyl-1,3-dioxolan-4-yl)butane-1,2,3-triol

C12H24O5S2 — CID 584524

IUPAC4,4-bis(ethylsulfanyl)-1-(2-methyl-1,3-dioxolan-4-yl)butane-1,2,3-triol
SMILESCCSC(SCC)C(O)C(O)C(O)C1COC(C)O1
InChIInChI=1S/C12H24O5S2/c1-4-18-12(19-5-2)11(15)10(14)9(13)8-6-16-7(3)17-8/h7-15H,4-6H2,1-3H3
InChIKeyGIWSBFNFWMYTMG-UHFFFAOYSA-N
MW312.45 g/mol
LogP0.66
Rot. Bonds8

About 4,4-bis(ethylsulfanyl)-1-(2-methyl-1,3-dioxolan-4-yl)butane-1,2,3-triol

4,4-bis(ethylsulfanyl)-1-(2-methyl-1,3-dioxolan-4-yl)butane-1,2,3-triol (PubChem CID 584524) has the molecular formula C12H24O5S2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 4,4-bis(ethylsulfanyl)-1-(2-methyl-1,3-dioxolan-4-yl)butane-1,2,3-triol.

Molecular Properties

Compound Name4,4-bis(ethylsulfanyl)-1-(2-methyl-1,3-dioxolan-4-yl)butane-1,2,3-triol
PubChem CID584524
Molecular FormulaC12H24O5S2
Molecular Weight312.45 g/mol
Exact Mass312.11
IUPAC Name4,4-bis(ethylsulfanyl)-1-(2-methyl-1,3-dioxolan-4-yl)butane-1,2,3-triol
SMILESCCSC(SCC)C(O)C(O)C(O)C1COC(C)O1
InChIInChI=1S/C12H24O5S2/c1-4-18-12(19-5-2)11(15)10(14)9(13)8-6-16-7(3)17-8/h7-15H,4-6H2,1-3H3
InChIKeyGIWSBFNFWMYTMG-UHFFFAOYSA-N
XLogP0.66
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Methyl-2-S-(Alpha-D-Mannopyranosyl)-2-Thio-Alpha-D-Mannopyranoside
CID 656957
Propyl Thiopropyl Alpha-D-Mannopyranoside
CID 57339138
(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methylsulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 5288723
(2S,3S,4S,5S)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 24768571
(2R,3S,4S,5S)-2-methoxy-5-(octylsulfanylmethyl)oxolane-3,4-diol
CID 25022417
(2S,3S,4S,5S)-2-methoxy-5-(octylsulfanylmethyl)oxolane-3,4-diol
CID 25022418
(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156914
(2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576720
(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156920
(2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576718
(2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576719
(2S,3S,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44592201

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(ethylsulfanyl)-1-(2-methyl-1,3-dioxolan-4-yl)butane-1,2,3-triol?
The IUPAC name of 4,4-bis(ethylsulfanyl)-1-(2-methyl-1,3-dioxolan-4-yl)butane-1,2,3-triol (CID 584524) is 4,4-bis(ethylsulfanyl)-1-(2-methyl-1,3-dioxolan-4-yl)butane-1,2,3-triol.
What is the SMILES notation for 4,4-bis(ethylsulfanyl)-1-(2-methyl-1,3-dioxolan-4-yl)butane-1,2,3-triol?
The canonical SMILES for 4,4-bis(ethylsulfanyl)-1-(2-methyl-1,3-dioxolan-4-yl)butane-1,2,3-triol is CCSC(SCC)C(O)C(O)C(O)C1COC(C)O1.
What is the InChIKey of 4,4-bis(ethylsulfanyl)-1-(2-methyl-1,3-dioxolan-4-yl)butane-1,2,3-triol?
The InChIKey is GIWSBFNFWMYTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O5S2/c1-4-18-12(19-5-2)11(15)10(14)9(13)8-6-16-7(3)17-8/h7-15H,4-6H2,1-3H3.
What are the key properties of 4,4-bis(ethylsulfanyl)-1-(2-methyl-1,3-dioxolan-4-yl)butane-1,2,3-triol?
4,4-bis(ethylsulfanyl)-1-(2-methyl-1,3-dioxolan-4-yl)butane-1,2,3-triol has a molecular weight of 312.45 g/mol, XLogP of 0.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(ethylsulfanyl)-1-(2-methyl-1,3-dioxolan-4-yl)butane-1,2,3-triol is sourced from PubChem (CID 584524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).