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

C33H64O6S2 — CID 164961728

IUPACO-(2,3-dihydroxypropyl) dodecanethioate;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate
SMILESCCCCCCCCCCCC(=S)OCC(O)CO.CCCCCCCCCCCC(=S)OCC1COC(C)(C)O1
InChIInChI=1S/C18H34O3S.C15H30O3S/c1-4-5-6-7-8-9-10-11-12-13-17(22)19-14-16-15-20-18(2,3)21-16;1-2-3-4-5-6-7-8-9-10-11-15(19)18-13-14(17)12-16/h16H,4-15H2,1-3H3;14,16-17H,2-13H2,1H3
InChIKeyBXWDIBQKYIJNOX-UHFFFAOYSA-N
MW621.00 g/mol
LogP9.01
Rot. Bonds25

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

O-(2,3-dihydroxypropyl) dodecanethioate;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate (PubChem CID 164961728) has the molecular formula C33H64O6S2 and a molecular weight of 621.00 g/mol. Its IUPAC name is O-(2,3-dihydroxypropyl) dodecanethioate;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate.

Molecular Properties

Compound NameO-(2,3-dihydroxypropyl) dodecanethioate;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate
PubChem CID164961728
Molecular FormulaC33H64O6S2
Molecular Weight621.00 g/mol
Exact Mass620.41
IUPAC NameO-(2,3-dihydroxypropyl) dodecanethioate;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate
SMILESCCCCCCCCCCCC(=S)OCC(O)CO.CCCCCCCCCCCC(=S)OCC1COC(C)(C)O1
InChIInChI=1S/C18H34O3S.C15H30O3S/c1-4-5-6-7-8-9-10-11-12-13-17(22)19-14-16-15-20-18(2,3)21-16;1-2-3-4-5-6-7-8-9-10-11-15(19)18-13-14(17)12-16/h16H,4-15H2,1-3H3;14,16-17H,2-13H2,1H3
InChIKeyBXWDIBQKYIJNOX-UHFFFAOYSA-N
XLogP9.01
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.00
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(2,3-dihydroxypropyl) dodecanethioate;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate?
The IUPAC name of O-(2,3-dihydroxypropyl) dodecanethioate;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate (CID 164961728) is O-(2,3-dihydroxypropyl) dodecanethioate;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate.
What is the SMILES notation for O-(2,3-dihydroxypropyl) dodecanethioate;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate?
The canonical SMILES for O-(2,3-dihydroxypropyl) dodecanethioate;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate is CCCCCCCCCCCC(=S)OCC(O)CO.CCCCCCCCCCCC(=S)OCC1COC(C)(C)O1.
What is the InChIKey of O-(2,3-dihydroxypropyl) dodecanethioate;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate?
The InChIKey is BXWDIBQKYIJNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3S.C15H30O3S/c1-4-5-6-7-8-9-10-11-12-13-17(22)19-14-16-15-20-18(2,3)21-16;1-2-3-4-5-6-7-8-9-10-11-15(19)18-13-14(17)12-16/h16H,4-15H2,1-3H3;14,16-17H,2-13H2,1H3.
What are the key properties of O-(2,3-dihydroxypropyl) dodecanethioate;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate?
O-(2,3-dihydroxypropyl) dodecanethioate;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate has a molecular weight of 621.00 g/mol, XLogP of 9.01, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,3-dihydroxypropyl) dodecanethioate;O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] dodecanethioate is sourced from PubChem (CID 164961728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).