2-[3-[3-(2-hydroxyethoxy)-2-methyl-2-sulfanylpropoxy]-2,2-dimethylpropoxy]ethanol

C13H28O5S — CID 135302058

IUPAC2-[3-[3-(2-hydroxyethoxy)-2-methyl-2-sulfanylpropoxy]-2,2-dimethylpropoxy]ethanol
SMILESCC(C)(COCCO)COCC(C)(S)COCCO
InChIInChI=1S/C13H28O5S/c1-12(2,8-16-6-4-14)9-18-11-13(3,19)10-17-7-5-15/h14-15,19H,4-11H2,1-3H3
InChIKeyFFGQKYWRUAKKJG-UHFFFAOYSA-N
MW296.43 g/mol
LogP0.74
Rot. Bonds12

About 2-[3-[3-(2-hydroxyethoxy)-2-methyl-2-sulfanylpropoxy]-2,2-dimethylpropoxy]ethanol

2-[3-[3-(2-hydroxyethoxy)-2-methyl-2-sulfanylpropoxy]-2,2-dimethylpropoxy]ethanol (PubChem CID 135302058) has the molecular formula C13H28O5S and a molecular weight of 296.43 g/mol. Its IUPAC name is 2-[3-[3-(2-hydroxyethoxy)-2-methyl-2-sulfanylpropoxy]-2,2-dimethylpropoxy]ethanol.

Molecular Properties

Compound Name2-[3-[3-(2-hydroxyethoxy)-2-methyl-2-sulfanylpropoxy]-2,2-dimethylpropoxy]ethanol
PubChem CID135302058
Molecular FormulaC13H28O5S
Molecular Weight296.43 g/mol
Exact Mass296.17
IUPAC Name2-[3-[3-(2-hydroxyethoxy)-2-methyl-2-sulfanylpropoxy]-2,2-dimethylpropoxy]ethanol
SMILESCC(C)(COCCO)COCC(C)(S)COCCO
InChIInChI=1S/C13H28O5S/c1-12(2,8-16-6-4-14)9-18-11-13(3,19)10-17-7-5-15/h14-15,19H,4-11H2,1-3H3
InChIKeyFFGQKYWRUAKKJG-UHFFFAOYSA-N
XLogP0.74
TPSA68.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropan-1-ol
CID 14512536
2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propan-1-ol;2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,2-trifluoroethoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,2-trifluoroethoxy)propan-1-ol;methane;2-(3,3,4,4,4-pentafluorobutoxy)ethanol
CID 158339898
2-[2-(2-methoxy-2-methylpropoxy)ethoxy]ethanol
CID 174420073
ethane;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 159638520
deuteriomethane;2-(2-hydroxyethoxy)ethanol
CID 86287438
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 17472
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 14619695
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 14619703
CID 159345993
CID 159345993
2-(2-hydroxyethoxy)ethanol;dihydrate
CID 22572092
1-[2-(2-hydroxyethoxy)ethoxy]-2-[[2-hydroxy-1-[2-(2-hydroxyethoxy)ethoxy]propan-2-yl]amino]propan-2-ol
CID 87314889
3-[3-(3-hydroxypropoxy)-2-(3-hydroxypropoxymethyl)-2-methylpropoxy]propan-1-ol
CID 10517899

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-hydroxyethoxy)-2-methyl-2-sulfanylpropoxy]-2,2-dimethylpropoxy]ethanol?
The IUPAC name of 2-[3-[3-(2-hydroxyethoxy)-2-methyl-2-sulfanylpropoxy]-2,2-dimethylpropoxy]ethanol (CID 135302058) is 2-[3-[3-(2-hydroxyethoxy)-2-methyl-2-sulfanylpropoxy]-2,2-dimethylpropoxy]ethanol.
What is the SMILES notation for 2-[3-[3-(2-hydroxyethoxy)-2-methyl-2-sulfanylpropoxy]-2,2-dimethylpropoxy]ethanol?
The canonical SMILES for 2-[3-[3-(2-hydroxyethoxy)-2-methyl-2-sulfanylpropoxy]-2,2-dimethylpropoxy]ethanol is CC(C)(COCCO)COCC(C)(S)COCCO.
What is the InChIKey of 2-[3-[3-(2-hydroxyethoxy)-2-methyl-2-sulfanylpropoxy]-2,2-dimethylpropoxy]ethanol?
The InChIKey is FFGQKYWRUAKKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O5S/c1-12(2,8-16-6-4-14)9-18-11-13(3,19)10-17-7-5-15/h14-15,19H,4-11H2,1-3H3.
What are the key properties of 2-[3-[3-(2-hydroxyethoxy)-2-methyl-2-sulfanylpropoxy]-2,2-dimethylpropoxy]ethanol?
2-[3-[3-(2-hydroxyethoxy)-2-methyl-2-sulfanylpropoxy]-2,2-dimethylpropoxy]ethanol has a molecular weight of 296.43 g/mol, XLogP of 0.74, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-hydroxyethoxy)-2-methyl-2-sulfanylpropoxy]-2,2-dimethylpropoxy]ethanol is sourced from PubChem (CID 135302058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).