1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7-sulfanyloctan-4-one

C14H28O5S — CID 159232604

IUPAC1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7-sulfanyloctan-4-one
SMILESCC(S)CCC(=O)CCCOCCOCCOCCO
InChIInChI=1S/C14H28O5S/c1-13(20)4-5-14(16)3-2-7-17-9-11-19-12-10-18-8-6-15/h13,15,20H,2-12H2,1H3
InChIKeyQQFUTUXCVYISCC-UHFFFAOYSA-N
MW308.44 g/mol
LogP1.48
Rot. Bonds15

About 1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7-sulfanyloctan-4-one

1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7-sulfanyloctan-4-one (PubChem CID 159232604) has the molecular formula C14H28O5S and a molecular weight of 308.44 g/mol. Its IUPAC name is 1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7-sulfanyloctan-4-one.

Molecular Properties

Compound Name1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7-sulfanyloctan-4-one
PubChem CID159232604
Molecular FormulaC14H28O5S
Molecular Weight308.44 g/mol
Exact Mass308.17
IUPAC Name1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7-sulfanyloctan-4-one
SMILESCC(S)CCC(=O)CCCOCCOCCOCCO
InChIInChI=1S/C14H28O5S/c1-13(20)4-5-14(16)3-2-7-17-9-11-19-12-10-18-8-6-15/h13,15,20H,2-12H2,1H3
InChIKeyQQFUTUXCVYISCC-UHFFFAOYSA-N
XLogP1.48
TPSA64.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 51.48
H-Bond Donors ≤ 52
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

7-methyl-1-[2-[2-[2-(6-methyl-3-oxoheptoxy)ethoxy]ethoxy]ethoxy]octan-4-one
CID 157073137
21-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-18-oxohenicosanoic acid
CID 58249220
(5S)-1,11-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methylundecane-4,8-dione
CID 162006820
2-[2-(4-sulfanylpentanoyloxy)ethoxy]ethyl 4-sulfanylpentanoate
CID 87208223
6-methyl-1-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]heptan-4-one
CID 158471590
4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]butanamide
CID 178004606
methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]butanoate
CID 10586756
1-(3-methylbutoxy)heptan-4-one
CID 61484387
1-hydroxy-5-(5-hydroxy-4-oxopentoxy)pentan-2-one
CID 158830330
14-methyl-1-(3-methylbutoxy)pentadecane-4,8-dione
CID 163560833
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(8-methylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 139989592
2-[2-[2-[2-[2-(6-methylheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 87339200

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7-sulfanyloctan-4-one?
The IUPAC name of 1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7-sulfanyloctan-4-one (CID 159232604) is 1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7-sulfanyloctan-4-one.
What is the SMILES notation for 1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7-sulfanyloctan-4-one?
The canonical SMILES for 1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7-sulfanyloctan-4-one is CC(S)CCC(=O)CCCOCCOCCOCCO.
What is the InChIKey of 1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7-sulfanyloctan-4-one?
The InChIKey is QQFUTUXCVYISCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O5S/c1-13(20)4-5-14(16)3-2-7-17-9-11-19-12-10-18-8-6-15/h13,15,20H,2-12H2,1H3.
What are the key properties of 1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7-sulfanyloctan-4-one?
1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7-sulfanyloctan-4-one has a molecular weight of 308.44 g/mol, XLogP of 1.48, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7-sulfanyloctan-4-one is sourced from PubChem (CID 159232604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).