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

C11H18F2O2S — CID 163554378

IUPAC2-(thian-4-yl)ethyl 3,3-difluorobutanoate
SMILESCC(F)(F)CC(=O)OCCC1CCSCC1
InChIInChI=1S/C11H18F2O2S/c1-11(12,13)8-10(14)15-5-2-9-3-6-16-7-4-9/h9H,2-8H2,1H3
InChIKeyANVTYPCEGGSHQG-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.11
Rot. Bonds5

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

2-(thian-4-yl)ethyl 3,3-difluorobutanoate (PubChem CID 163554378) has the molecular formula C11H18F2O2S and a molecular weight of 252.33 g/mol. Its IUPAC name is 2-(thian-4-yl)ethyl 3,3-difluorobutanoate.

Molecular Properties

Compound Name2-(thian-4-yl)ethyl 3,3-difluorobutanoate
PubChem CID163554378
Molecular FormulaC11H18F2O2S
Molecular Weight252.33 g/mol
Exact Mass252.10
IUPAC Name2-(thian-4-yl)ethyl 3,3-difluorobutanoate
SMILESCC(F)(F)CC(=O)OCCC1CCSCC1
InChIInChI=1S/C11H18F2O2S/c1-11(12,13)8-10(14)15-5-2-9-3-6-16-7-4-9/h9H,2-8H2,1H3
InChIKeyANVTYPCEGGSHQG-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Ethylthiocarbonyl)-4,4,5,5,5-pentafluoropentanoic acid ethyl ester
CID 101355877
2-Methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate
CID 11219492
Thiepan-4-ylmethyl 2,2-difluoropropanoate
CID 70848253
Propyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate
CID 87339694
Ethyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate
CID 87339695
2-Methylpropyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
CID 87339712
2-Methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate
CID 87339781
2-Methylpropyl 2-(4-fluorobutylsulfanyl)-3-methylbutanoate
CID 87339782
Methyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate
CID 87339793
Butyl 2-(4,4-difluoropentylsulfanyl)pentanoate
CID 87339798
2-Methylpropyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87339806
Ethyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate
CID 87339831

Frequently Asked Questions

What is the IUPAC name of 2-(thian-4-yl)ethyl 3,3-difluorobutanoate?
The IUPAC name of 2-(thian-4-yl)ethyl 3,3-difluorobutanoate (CID 163554378) is 2-(thian-4-yl)ethyl 3,3-difluorobutanoate.
What is the SMILES notation for 2-(thian-4-yl)ethyl 3,3-difluorobutanoate?
The canonical SMILES for 2-(thian-4-yl)ethyl 3,3-difluorobutanoate is CC(F)(F)CC(=O)OCCC1CCSCC1.
What is the InChIKey of 2-(thian-4-yl)ethyl 3,3-difluorobutanoate?
The InChIKey is ANVTYPCEGGSHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O2S/c1-11(12,13)8-10(14)15-5-2-9-3-6-16-7-4-9/h9H,2-8H2,1H3.
What are the key properties of 2-(thian-4-yl)ethyl 3,3-difluorobutanoate?
2-(thian-4-yl)ethyl 3,3-difluorobutanoate has a molecular weight of 252.33 g/mol, XLogP of 3.11, 5 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-difluorobutanoate is sourced from PubChem (CID 163554378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).