1,1,1-triethoxy-2-(trifluoromethylsulfanyl)ethane

C9H17F3O3S — CID 12841108

IUPAC1,1,1-triethoxy-2-(trifluoromethylsulfanyl)ethane
SMILESCCOC(CSC(F)(F)F)(OCC)OCC
InChIInChI=1S/C9H17F3O3S/c1-4-13-8(14-5-2,15-6-3)7-16-9(10,11)12/h4-7H2,1-3H3
InChIKeyHPLMNIZMRYXJSJ-UHFFFAOYSA-N
MW262.29 g/mol
LogP3.00
Rot. Bonds8

About 1,1,1-triethoxy-2-(trifluoromethylsulfanyl)ethane

1,1,1-triethoxy-2-(trifluoromethylsulfanyl)ethane (PubChem CID 12841108) has the molecular formula C9H17F3O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 1,1,1-triethoxy-2-(trifluoromethylsulfanyl)ethane.

Molecular Properties

Compound Name1,1,1-triethoxy-2-(trifluoromethylsulfanyl)ethane
PubChem CID12841108
Molecular FormulaC9H17F3O3S
Molecular Weight262.29 g/mol
Exact Mass262.09
IUPAC Name1,1,1-triethoxy-2-(trifluoromethylsulfanyl)ethane
SMILESCCOC(CSC(F)(F)F)(OCC)OCC
InChIInChI=1S/C9H17F3O3S/c1-4-13-8(14-5-2,15-6-3)7-16-9(10,11)12/h4-7H2,1-3H3
InChIKeyHPLMNIZMRYXJSJ-UHFFFAOYSA-N
XLogP3.00
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,1-triethoxy-2-(trifluoromethylsulfanyl)ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-dichloro-1-ethoxy-1,2,2-trifluoroethane
CID 23235124
1,1,1-triethoxy-3-(3,3,3-triethoxypropylsulfanyl)propane
CID 172628738
2,2,2-triethoxyethyl-λ2-stannane
CID 173432159
1,1,1-triethoxy-3-(2,2,2-trifluoroethoxy)propane
CID 103150210
2-ethoxy-2-fluorobutane
CID 89114459
1,2-bis(ethylsulfanyl)-1,1,2,2-tetrafluoroethane
CID 154217378
2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-amine
CID 165349343
1-ethoxy-1,1-difluoro-2-iodoethane
CID 119095748
3-chloro-1,1,1-triethoxypropane
CID 141390220
2,2-diethoxy-2-fluoroethanol
CID 174439051
1,2-bis(trifluoromethylsulfanyl)ethane
CID 154097976
2,5,5-trifluoro-2,3-dimethyl-3-(trifluoromethylsulfanylmethyl)hexane
CID 162585424

Frequently Asked Questions

What is the IUPAC name of 1,1,1-triethoxy-2-(trifluoromethylsulfanyl)ethane?
The IUPAC name of 1,1,1-triethoxy-2-(trifluoromethylsulfanyl)ethane (CID 12841108) is 1,1,1-triethoxy-2-(trifluoromethylsulfanyl)ethane.
What is the SMILES notation for 1,1,1-triethoxy-2-(trifluoromethylsulfanyl)ethane?
The canonical SMILES for 1,1,1-triethoxy-2-(trifluoromethylsulfanyl)ethane is CCOC(CSC(F)(F)F)(OCC)OCC.
What is the InChIKey of 1,1,1-triethoxy-2-(trifluoromethylsulfanyl)ethane?
The InChIKey is HPLMNIZMRYXJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O3S/c1-4-13-8(14-5-2,15-6-3)7-16-9(10,11)12/h4-7H2,1-3H3.
What are the key properties of 1,1,1-triethoxy-2-(trifluoromethylsulfanyl)ethane?
1,1,1-triethoxy-2-(trifluoromethylsulfanyl)ethane has a molecular weight of 262.29 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-triethoxy-2-(trifluoromethylsulfanyl)ethane is sourced from PubChem (CID 12841108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).