propyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate

C12H22F2O2S — CID 87340260

IUPACpropyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate
SMILESCCCOC(=O)C(CC(C)C)SCCC(F)F
InChIInChI=1S/C12H22F2O2S/c1-4-6-16-12(15)10(8-9(2)3)17-7-5-11(13)14/h9-11H,4-8H2,1-3H3
InChIKeyRIBMZNDSIBVNKG-UHFFFAOYSA-N
MW268.37 g/mol
LogP3.74
Rot. Bonds9

About propyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate

propyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate (PubChem CID 87340260) has the molecular formula C12H22F2O2S and a molecular weight of 268.37 g/mol. Its IUPAC name is propyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Namepropyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate
PubChem CID87340260
Molecular FormulaC12H22F2O2S
Molecular Weight268.37 g/mol
Exact Mass268.13
IUPAC Namepropyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate
SMILESCCCOC(=O)C(CC(C)C)SCCC(F)F
InChIInChI=1S/C12H22F2O2S/c1-4-6-16-12(15)10(8-9(2)3)17-7-5-11(13)14/h9-11H,4-8H2,1-3H3
InChIKeyRIBMZNDSIBVNKG-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze propyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate 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

Ethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate
CID 14062055
Ethyl 2-(butylsulfanylmethyl)-3,3,3-trifluoropropanoate
CID 14062057
3-(Ethylthiocarbonyl)-4,4,5,5,5-pentafluoropentanoic acid ethyl ester
CID 101355877
Diethyl 3-trifluoromethyl-2-thiahexane-1,6-dioate
CID 129877416
2-Methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate
CID 11219492
Ethyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate
CID 18434481
Propyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate
CID 18434742
Thiepan-4-ylmethyl 2,2-difluoropropanoate
CID 70848253
Ethyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87339605
Ethyl 2-(4,4-difluoroheptylsulfanyl)pentanoate
CID 87339665
Methyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87339668
Butyl 2-(3-fluoropropylsulfanyl)pentanoate
CID 87339677

Frequently Asked Questions

What is the IUPAC name of propyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate?
The IUPAC name of propyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate (CID 87340260) is propyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for propyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate?
The canonical SMILES for propyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate is CCCOC(=O)C(CC(C)C)SCCC(F)F.
What is the InChIKey of propyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate?
The InChIKey is RIBMZNDSIBVNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O2S/c1-4-6-16-12(15)10(8-9(2)3)17-7-5-11(13)14/h9-11H,4-8H2,1-3H3.
What are the key properties of propyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate?
propyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate has a molecular weight of 268.37 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87340260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).