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

C7H16O4S — CID 79670058

IUPAC3-(2,2-dimethoxyethylsulfanyl)propane-1,2-diol
SMILESCOC(CSCC(O)CO)OC
InChIInChI=1S/C7H16O4S/c1-10-7(11-2)5-12-4-6(9)3-8/h6-9H,3-5H2,1-2H3
InChIKeyRWGGBCQUDZYZQZ-UHFFFAOYSA-N
MW196.27 g/mol
LogP-0.31
Rot. Bonds7

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

3-(2,2-dimethoxyethylsulfanyl)propane-1,2-diol (PubChem CID 79670058) has the molecular formula C7H16O4S and a molecular weight of 196.27 g/mol. Its IUPAC name is 3-(2,2-dimethoxyethylsulfanyl)propane-1,2-diol.

Molecular Properties

Compound Name3-(2,2-dimethoxyethylsulfanyl)propane-1,2-diol
PubChem CID79670058
Molecular FormulaC7H16O4S
Molecular Weight196.27 g/mol
Exact Mass196.08
IUPAC Name3-(2,2-dimethoxyethylsulfanyl)propane-1,2-diol
SMILESCOC(CSCC(O)CO)OC
InChIInChI=1S/C7H16O4S/c1-10-7(11-2)5-12-4-6(9)3-8/h6-9H,3-5H2,1-2H3
InChIKeyRWGGBCQUDZYZQZ-UHFFFAOYSA-N
XLogP-0.31
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 5-0.31
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

3-Propylsulfanylpropane-1,1,2,2-tetrol
CID 21572326
3-(2-Hydroxy-3,3-dimethoxypropyl)sulfanylpropanoic acid
CID 59483277
3-(2,2-Dimethoxyethylsulfanyl)propan-1-ol
CID 66223442
3-(2-Hydroxy-3-methoxypropyl)sulfanylpropane-1,2-diol
CID 79682750
3-(3-Methoxypropylsulfanyl)propane-1,2-diol
CID 79683108
1-(2,2-Dimethoxyethylsulfanyl)propan-2-ol
CID 87573723
1,1-Diethoxy-3-(ethylsulfanyl)-2-propanol
CID 89106797
2-(Propylsulfanylmethyl)-1,3-dioxane-4,5-diol
CID 126760190
1-Ethylsulfanyl-1-(hydroxymethoxy)butane-2,3-diol
CID 139527753
S-[(3R)-2-[(2S)-2,3-dihydroxy-1-methoxypropoxy]-3-hydroxybutyl] ethanethioate
CID 173755448
1,1-Dimethoxy-3-methylsulfanylpropan-2-ol
CID 10397156
2-(3,3-Dimethoxypropylsulfanyl)ethanol
CID 10997639

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxyethylsulfanyl)propane-1,2-diol?
The IUPAC name of 3-(2,2-dimethoxyethylsulfanyl)propane-1,2-diol (CID 79670058) is 3-(2,2-dimethoxyethylsulfanyl)propane-1,2-diol.
What is the SMILES notation for 3-(2,2-dimethoxyethylsulfanyl)propane-1,2-diol?
The canonical SMILES for 3-(2,2-dimethoxyethylsulfanyl)propane-1,2-diol is COC(CSCC(O)CO)OC.
What is the InChIKey of 3-(2,2-dimethoxyethylsulfanyl)propane-1,2-diol?
The InChIKey is RWGGBCQUDZYZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4S/c1-10-7(11-2)5-12-4-6(9)3-8/h6-9H,3-5H2,1-2H3.
What are the key properties of 3-(2,2-dimethoxyethylsulfanyl)propane-1,2-diol?
3-(2,2-dimethoxyethylsulfanyl)propane-1,2-diol has a molecular weight of 196.27 g/mol, XLogP of -0.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxyethylsulfanyl)propane-1,2-diol is sourced from PubChem (CID 79670058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).