1,1,1-triethoxy-3-(3,3,3-triethoxypropylsulfanyl)propane

C18H38O6S — CID 172628738

IUPAC1,1,1-triethoxy-3-(3,3,3-triethoxypropylsulfanyl)propane
SMILESCCOC(CCSCCC(OCC)(OCC)OCC)(OCC)OCC
InChIInChI=1S/C18H38O6S/c1-7-19-17(20-8-2,21-9-3)13-15-25-16-14-18(22-10-4,23-11-5)24-12-6/h7-16H2,1-6H3
InChIKeyNEZVKKGXWDZYRP-UHFFFAOYSA-N
MW382.56 g/mol
LogP4.03
Rot. Bonds18

About 1,1,1-triethoxy-3-(3,3,3-triethoxypropylsulfanyl)propane

1,1,1-triethoxy-3-(3,3,3-triethoxypropylsulfanyl)propane (PubChem CID 172628738) has the molecular formula C18H38O6S and a molecular weight of 382.56 g/mol. Its IUPAC name is 1,1,1-triethoxy-3-(3,3,3-triethoxypropylsulfanyl)propane.

Molecular Properties

Compound Name1,1,1-triethoxy-3-(3,3,3-triethoxypropylsulfanyl)propane
PubChem CID172628738
Molecular FormulaC18H38O6S
Molecular Weight382.56 g/mol
Exact Mass382.24
IUPAC Name1,1,1-triethoxy-3-(3,3,3-triethoxypropylsulfanyl)propane
SMILESCCOC(CCSCCC(OCC)(OCC)OCC)(OCC)OCC
InChIInChI=1S/C18H38O6S/c1-7-19-17(20-8-2,21-9-3)13-15-25-16-14-18(22-10-4,23-11-5)24-12-6/h7-16H2,1-6H3
InChIKeyNEZVKKGXWDZYRP-UHFFFAOYSA-N
XLogP4.03
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.56
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1,1,1-triethoxypropane
CID 141390220
1,1,1-triethoxy-10-(propyldisulfanyl)decane
CID 150716554
ruthenium;1,1,1-triethoxydecane
CID 157324278
4,4,4-triethoxybutan-1-ol;zirconium
CID 151616246
CID 156790678
CID 156790678
N-(3,3,3-triethoxypropyl)undecan-1-amine
CID 159840900
1,1,1,2,2-pentachloro-2-ethoxyethane
CID 90965191
2,2,2-triethoxyethyl-λ2-stannane
CID 173432159
10,10,10-triethoxy-N-(10,10,10-triethoxydecyl)decan-1-amine
CID 150717186
1,1,1-triethoxy-3-(2,2,2-trifluoroethoxy)propane
CID 103150210
4,4,4-triethoxybutoxymethanol
CID 175773565
tetrasulfanyl(3,3,3-triethoxypropyl)silane
CID 123981868

Frequently Asked Questions

What is the IUPAC name of 1,1,1-triethoxy-3-(3,3,3-triethoxypropylsulfanyl)propane?
The IUPAC name of 1,1,1-triethoxy-3-(3,3,3-triethoxypropylsulfanyl)propane (CID 172628738) is 1,1,1-triethoxy-3-(3,3,3-triethoxypropylsulfanyl)propane.
What is the SMILES notation for 1,1,1-triethoxy-3-(3,3,3-triethoxypropylsulfanyl)propane?
The canonical SMILES for 1,1,1-triethoxy-3-(3,3,3-triethoxypropylsulfanyl)propane is CCOC(CCSCCC(OCC)(OCC)OCC)(OCC)OCC.
What is the InChIKey of 1,1,1-triethoxy-3-(3,3,3-triethoxypropylsulfanyl)propane?
The InChIKey is NEZVKKGXWDZYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O6S/c1-7-19-17(20-8-2,21-9-3)13-15-25-16-14-18(22-10-4,23-11-5)24-12-6/h7-16H2,1-6H3.
What are the key properties of 1,1,1-triethoxy-3-(3,3,3-triethoxypropylsulfanyl)propane?
1,1,1-triethoxy-3-(3,3,3-triethoxypropylsulfanyl)propane has a molecular weight of 382.56 g/mol, XLogP of 4.03, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-triethoxy-3-(3,3,3-triethoxypropylsulfanyl)propane is sourced from PubChem (CID 172628738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).