1-(2,2-diethoxy-1-hydroxyethyl)sulfanyl-2,2-diethoxyethanol

C12H26O6S — CID 18507093

IUPAC1-(2,2-diethoxy-1-hydroxyethyl)sulfanyl-2,2-diethoxyethanol
SMILESCCOC(OCC)C(O)SC(O)C(OCC)OCC
InChIInChI=1S/C12H26O6S/c1-5-15-11(16-6-2)9(13)19-10(14)12(17-7-3)18-8-4/h9-14H,5-8H2,1-4H3
InChIKeySSXMTWQGTPHNSF-UHFFFAOYSA-N
MW298.40 g/mol
LogP1.15
Rot. Bonds12

About 1-(2,2-diethoxy-1-hydroxyethyl)sulfanyl-2,2-diethoxyethanol

1-(2,2-diethoxy-1-hydroxyethyl)sulfanyl-2,2-diethoxyethanol (PubChem CID 18507093) has the molecular formula C12H26O6S and a molecular weight of 298.40 g/mol. Its IUPAC name is 1-(2,2-diethoxy-1-hydroxyethyl)sulfanyl-2,2-diethoxyethanol.

Molecular Properties

Compound Name1-(2,2-diethoxy-1-hydroxyethyl)sulfanyl-2,2-diethoxyethanol
PubChem CID18507093
Molecular FormulaC12H26O6S
Molecular Weight298.40 g/mol
Exact Mass298.15
IUPAC Name1-(2,2-diethoxy-1-hydroxyethyl)sulfanyl-2,2-diethoxyethanol
SMILESCCOC(OCC)C(O)SC(O)C(OCC)OCC
InChIInChI=1S/C12H26O6S/c1-5-15-11(16-6-2)9(13)19-10(14)12(17-7-3)18-8-4/h9-14H,5-8H2,1-4H3
InChIKeySSXMTWQGTPHNSF-UHFFFAOYSA-N
XLogP1.15
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxy-1-hydroxyethyl)sulfanyl-2,2-diethoxyethanol?
The IUPAC name of 1-(2,2-diethoxy-1-hydroxyethyl)sulfanyl-2,2-diethoxyethanol (CID 18507093) is 1-(2,2-diethoxy-1-hydroxyethyl)sulfanyl-2,2-diethoxyethanol.
What is the SMILES notation for 1-(2,2-diethoxy-1-hydroxyethyl)sulfanyl-2,2-diethoxyethanol?
The canonical SMILES for 1-(2,2-diethoxy-1-hydroxyethyl)sulfanyl-2,2-diethoxyethanol is CCOC(OCC)C(O)SC(O)C(OCC)OCC.
What is the InChIKey of 1-(2,2-diethoxy-1-hydroxyethyl)sulfanyl-2,2-diethoxyethanol?
The InChIKey is SSXMTWQGTPHNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O6S/c1-5-15-11(16-6-2)9(13)19-10(14)12(17-7-3)18-8-4/h9-14H,5-8H2,1-4H3.
What are the key properties of 1-(2,2-diethoxy-1-hydroxyethyl)sulfanyl-2,2-diethoxyethanol?
1-(2,2-diethoxy-1-hydroxyethyl)sulfanyl-2,2-diethoxyethanol has a molecular weight of 298.40 g/mol, XLogP of 1.15, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxy-1-hydroxyethyl)sulfanyl-2,2-diethoxyethanol is sourced from PubChem (CID 18507093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).