propan-2-yl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate

C11H20F2O2S — CID 87340415

IUPACpropan-2-yl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate
SMILESCC(C)OC(=O)C(SCCC(F)F)C(C)C
InChIInChI=1S/C11H20F2O2S/c1-7(2)10(11(14)15-8(3)4)16-6-5-9(12)13/h7-10H,5-6H2,1-4H3
InChIKeyHTKPDTYCSOIXMT-UHFFFAOYSA-N
MW254.34 g/mol
LogP3.35
Rot. Bonds7

About propan-2-yl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate

propan-2-yl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate (PubChem CID 87340415) has the molecular formula C11H20F2O2S and a molecular weight of 254.34 g/mol. Its IUPAC name is propan-2-yl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate
PubChem CID87340415
Molecular FormulaC11H20F2O2S
Molecular Weight254.34 g/mol
Exact Mass254.12
IUPAC Namepropan-2-yl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate
SMILESCC(C)OC(=O)C(SCCC(F)F)C(C)C
InChIInChI=1S/C11H20F2O2S/c1-7(2)10(11(14)15-8(3)4)16-6-5-9(12)13/h7-10H,5-6H2,1-4H3
InChIKeyHTKPDTYCSOIXMT-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate
CID 14062055
Ethyl 2-(butylsulfanylmethyl)-3,3,3-trifluoropropanoate
CID 14062057
Bis[2-(heptafluobutyryloxy)propyl]sulfide
CID 136664379
2-Methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate
CID 11219492
Propan-2-yl 3,3,3-trifluoro-2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]propanoate
CID 17887715
Propyl 3,3,3-trifluoro-2-[(2-oxo-2-propoxyethyl)sulfanylmethyl]propanoate
CID 18434482
Methyl 3,3,3-trifluoro-2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]propanoate
CID 18434779
2-Methyl-2-(4,4,4-trifluoro-butylsulfanyl)-propionic acid ethyl ester
CID 59253290
Propyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate
CID 87339694
Ethyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate
CID 87339695
Propan-2-yl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
CID 87339701
Ethyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate
CID 87339705

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate?
The IUPAC name of propan-2-yl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate (CID 87340415) is propan-2-yl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for propan-2-yl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate?
The canonical SMILES for propan-2-yl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate is CC(C)OC(=O)C(SCCC(F)F)C(C)C.
What is the InChIKey of propan-2-yl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate?
The InChIKey is HTKPDTYCSOIXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O2S/c1-7(2)10(11(14)15-8(3)4)16-6-5-9(12)13/h7-10H,5-6H2,1-4H3.
What are the key properties of propan-2-yl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate?
propan-2-yl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate has a molecular weight of 254.34 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 87340415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).