(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate;methyl dodecanedithioate

C37H72O6S3 — CID 164949448

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate;methyl dodecanedithioate
SMILESCC1(C)OCC(CO)O1.CCCCCCCCCCCC(=S)OCC1COC(C)(C)O1.CCCCCCCCCCCC(=S)SC
InChIInChI=1S/C18H34O3S.C13H26S2.C6H12O3/c1-4-5-6-7-8-9-10-11-12-13-17(22)19-14-16-15-20-18(2,3)21-16;1-3-4-5-6-7-8-9-10-11-12-13(14)15-2;1-6(2)8-4-5(3-7)9-6/h16H,4-15H2,1-3H3;3-12H2,1-2H3;5,7H,3-4H2,1-2H3
InChIKeyAICGEBSXWFRAQO-UHFFFAOYSA-N
MW709.18 g/mol
LogP11.13
Rot. Bonds23

About (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate;methyl dodecanedithioate

(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate;methyl dodecanedithioate (PubChem CID 164949448) has the molecular formula C37H72O6S3 and a molecular weight of 709.18 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate;methyl dodecanedithioate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate;methyl dodecanedithioate
PubChem CID164949448
Molecular FormulaC37H72O6S3
Molecular Weight709.18 g/mol
Exact Mass708.45
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate;methyl dodecanedithioate
SMILESCC1(C)OCC(CO)O1.CCCCCCCCCCCC(=S)OCC1COC(C)(C)O1.CCCCCCCCCCCC(=S)SC
InChIInChI=1S/C18H34O3S.C13H26S2.C6H12O3/c1-4-5-6-7-8-9-10-11-12-13-17(22)19-14-16-15-20-18(2,3)21-16;1-3-4-5-6-7-8-9-10-11-12-13(14)15-2;1-6(2)8-4-5(3-7)9-6/h16H,4-15H2,1-3H3;3-12H2,1-2H3;5,7H,3-4H2,1-2H3
InChIKeyAICGEBSXWFRAQO-UHFFFAOYSA-N
XLogP11.13
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.18
LogP ≤ 511.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-tetradecyl ethanethioate
CID 87916159
(4S)-2,2-dimethyl-4-(8-octylsulfanyloctoxymethyl)-1,3-dioxolane;(2R)-3-(8-octylsulfanyloctoxy)propane-1,2-diol
CID 160445856
O-(2,3-dihydroxypropyl) dodecanethioate;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate
CID 164961728
2-[2,2-Bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol
CID 166138278
2-[2,2-Bis[8-(2-butylsulfanylethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol
CID 170331893
2-[2,2-Bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol
CID 170331936
2-[2,2-Bis[8-(3-propylsulfanylpropylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol
CID 170331946
2-[2,2-Bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol
CID 170383448

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate;methyl dodecanedithioate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate;methyl dodecanedithioate (CID 164949448) is (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate;methyl dodecanedithioate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate;methyl dodecanedithioate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate;methyl dodecanedithioate is CC1(C)OCC(CO)O1.CCCCCCCCCCCC(=S)OCC1COC(C)(C)O1.CCCCCCCCCCCC(=S)SC.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate;methyl dodecanedithioate?
The InChIKey is AICGEBSXWFRAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3S.C13H26S2.C6H12O3/c1-4-5-6-7-8-9-10-11-12-13-17(22)19-14-16-15-20-18(2,3)21-16;1-3-4-5-6-7-8-9-10-11-12-13(14)15-2;1-6(2)8-4-5(3-7)9-6/h16H,4-15H2,1-3H3;3-12H2,1-2H3;5,7H,3-4H2,1-2H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate;methyl dodecanedithioate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate;methyl dodecanedithioate has a molecular weight of 709.18 g/mol, XLogP of 11.13, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate;methyl dodecanedithioate is sourced from PubChem (CID 164949448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).