2-(thian-4-yl)ethyl 3,3,3-trifluoropropanoate

C10H15F3O2S — CID 163554377

IUPAC2-(thian-4-yl)ethyl 3,3,3-trifluoropropanoate
SMILESO=C(CC(F)(F)F)OCCC1CCSCC1
InChIInChI=1S/C10H15F3O2S/c11-10(12,13)7-9(14)15-4-1-8-2-5-16-6-3-8/h8H,1-7H2
InChIKeyKSQVOXKTDOMBLU-UHFFFAOYSA-N
MW256.29 g/mol
LogP3.02
Rot. Bonds4

About 2-(thian-4-yl)ethyl 3,3,3-trifluoropropanoate

2-(thian-4-yl)ethyl 3,3,3-trifluoropropanoate (PubChem CID 163554377) has the molecular formula C10H15F3O2S and a molecular weight of 256.29 g/mol. Its IUPAC name is 2-(thian-4-yl)ethyl 3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name2-(thian-4-yl)ethyl 3,3,3-trifluoropropanoate
PubChem CID163554377
Molecular FormulaC10H15F3O2S
Molecular Weight256.29 g/mol
Exact Mass256.07
IUPAC Name2-(thian-4-yl)ethyl 3,3,3-trifluoropropanoate
SMILESO=C(CC(F)(F)F)OCCC1CCSCC1
InChIInChI=1S/C10H15F3O2S/c11-10(12,13)7-9(14)15-4-1-8-2-5-16-6-3-8/h8H,1-7H2
InChIKeyKSQVOXKTDOMBLU-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(thian-4-yl)ethyl 3,3,3-trifluoropropanoate 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

2-Methylpropyl 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoate
CID 87339910
2-Methylpropyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate
CID 87340386
Ethyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate
CID 87340430
2-Methylpropyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate
CID 87340623
Ethyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate
CID 87340657
Propyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate
CID 87340835
Propyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate
CID 87340899
Butyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate
CID 87340965
Butyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate
CID 87341097
Propyl 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoate
CID 87341424
Butyl 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoate
CID 87341886
Ethyl 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoate
CID 87342645

Frequently Asked Questions

What is the IUPAC name of 2-(thian-4-yl)ethyl 3,3,3-trifluoropropanoate?
The IUPAC name of 2-(thian-4-yl)ethyl 3,3,3-trifluoropropanoate (CID 163554377) is 2-(thian-4-yl)ethyl 3,3,3-trifluoropropanoate.
What is the SMILES notation for 2-(thian-4-yl)ethyl 3,3,3-trifluoropropanoate?
The canonical SMILES for 2-(thian-4-yl)ethyl 3,3,3-trifluoropropanoate is O=C(CC(F)(F)F)OCCC1CCSCC1.
What is the InChIKey of 2-(thian-4-yl)ethyl 3,3,3-trifluoropropanoate?
The InChIKey is KSQVOXKTDOMBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O2S/c11-10(12,13)7-9(14)15-4-1-8-2-5-16-6-3-8/h8H,1-7H2.
What are the key properties of 2-(thian-4-yl)ethyl 3,3,3-trifluoropropanoate?
2-(thian-4-yl)ethyl 3,3,3-trifluoropropanoate has a molecular weight of 256.29 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-4-yl)ethyl 3,3,3-trifluoropropanoate is sourced from PubChem (CID 163554377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).