3-(2,2-diethoxyethylsulfanyl)propane-1,2-diol

C9H20O4S — CID 79683011

IUPAC3-(2,2-diethoxyethylsulfanyl)propane-1,2-diol
SMILESCCOC(CSCC(O)CO)OCC
InChIInChI=1S/C9H20O4S/c1-3-12-9(13-4-2)7-14-6-8(11)5-10/h8-11H,3-7H2,1-2H3
InChIKeyYGAKKECRODOFFF-UHFFFAOYSA-N
MW224.32 g/mol
LogP0.47
Rot. Bonds9

About 3-(2,2-diethoxyethylsulfanyl)propane-1,2-diol

3-(2,2-diethoxyethylsulfanyl)propane-1,2-diol (PubChem CID 79683011) has the molecular formula C9H20O4S and a molecular weight of 224.32 g/mol. Its IUPAC name is 3-(2,2-diethoxyethylsulfanyl)propane-1,2-diol.

Molecular Properties

Compound Name3-(2,2-diethoxyethylsulfanyl)propane-1,2-diol
PubChem CID79683011
Molecular FormulaC9H20O4S
Molecular Weight224.32 g/mol
Exact Mass224.11
IUPAC Name3-(2,2-diethoxyethylsulfanyl)propane-1,2-diol
SMILESCCOC(CSCC(O)CO)OCC
InChIInChI=1S/C9H20O4S/c1-3-12-9(13-4-2)7-14-6-8(11)5-10/h8-11H,3-7H2,1-2H3
InChIKeyYGAKKECRODOFFF-UHFFFAOYSA-N
XLogP0.47
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-(3,3-diethoxy-2-hydroxypropyl) ethanethioate
CID 10933052
S-[(2R)-3,3-diethoxy-2-hydroxypropyl] ethanethioate
CID 135056029
(3S,4S,5S)-2-butylsulfanyl-5-methoxy-tetrahydrofuran-3,4-diol
CID 86574804
(3S,4S,5R)-2-butylsulfanyl-5-methoxy-tetrahydrofuran-3,4-diol
CID 86574823
1-[(2-Hydroxy-3-methylsulfanylpropoxy)methoxy]-3-methylsulfanylpropan-2-ol
CID 18341900
1-(2,2-Diethoxy-1-hydroxyethyl)sulfanyl-2,2-diethoxyethanol
CID 18507093
(2R,3R)-2-(1-ethoxyethoxy)-3-methyl-4-methylsulfanylbutan-1-ol
CID 18635995
S-[2-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]ethyl] ethanethioate
CID 19861958
3-(2-Hydroxyethylsulfanyl)-1-[2-[2-[2-hydroxy-3-(2-hydroxyethylsulfanyl)propoxy]ethoxy]ethoxy]propan-1-ol
CID 20521804
(2R,3S)-2-(1-ethoxyethoxy)-3-methyl-4-methylsulfanylbutan-1-ol
CID 22841176
2-(1,4-Oxathian-2-yloxy)propane-1,1-diol
CID 67690441
3-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]propane-1,2-diol
CID 70880102

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-diethoxyethylsulfanyl)propane-1,2-diol?
The IUPAC name of 3-(2,2-diethoxyethylsulfanyl)propane-1,2-diol (CID 79683011) is 3-(2,2-diethoxyethylsulfanyl)propane-1,2-diol.
What is the SMILES notation for 3-(2,2-diethoxyethylsulfanyl)propane-1,2-diol?
The canonical SMILES for 3-(2,2-diethoxyethylsulfanyl)propane-1,2-diol is CCOC(CSCC(O)CO)OCC.
What is the InChIKey of 3-(2,2-diethoxyethylsulfanyl)propane-1,2-diol?
The InChIKey is YGAKKECRODOFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4S/c1-3-12-9(13-4-2)7-14-6-8(11)5-10/h8-11H,3-7H2,1-2H3.
What are the key properties of 3-(2,2-diethoxyethylsulfanyl)propane-1,2-diol?
3-(2,2-diethoxyethylsulfanyl)propane-1,2-diol has a molecular weight of 224.32 g/mol, XLogP of 0.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diethoxyethylsulfanyl)propane-1,2-diol is sourced from PubChem (CID 79683011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).