propan-2-yl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate

C12H21F3O2S — CID 87342175

IUPACpropan-2-yl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate
SMILESCC(C)OC(=O)C(SCCCC(F)(F)F)C(C)C
InChIInChI=1S/C12H21F3O2S/c1-8(2)10(11(16)17-9(3)4)18-7-5-6-12(13,14)15/h8-10H,5-7H2,1-4H3
InChIKeyMSWGCJWLVJEEOT-UHFFFAOYSA-N
MW286.36 g/mol
LogP4.04
Rot. Bonds7

About propan-2-yl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate

propan-2-yl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate (PubChem CID 87342175) has the molecular formula C12H21F3O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is propan-2-yl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate.

Molecular Properties

Compound Namepropan-2-yl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate
PubChem CID87342175
Molecular FormulaC12H21F3O2S
Molecular Weight286.36 g/mol
Exact Mass286.12
IUPAC Namepropan-2-yl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate
SMILESCC(C)OC(=O)C(SCCCC(F)(F)F)C(C)C
InChIInChI=1S/C12H21F3O2S/c1-8(2)10(11(16)17-9(3)4)18-7-5-6-12(13,14)15/h8-10H,5-7H2,1-4H3
InChIKeyMSWGCJWLVJEEOT-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate?
The IUPAC name of propan-2-yl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate (CID 87342175) is propan-2-yl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate.
What is the SMILES notation for propan-2-yl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate?
The canonical SMILES for propan-2-yl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate is CC(C)OC(=O)C(SCCCC(F)(F)F)C(C)C.
What is the InChIKey of propan-2-yl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate?
The InChIKey is MSWGCJWLVJEEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O2S/c1-8(2)10(11(16)17-9(3)4)18-7-5-6-12(13,14)15/h8-10H,5-7H2,1-4H3.
What are the key properties of propan-2-yl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate?
propan-2-yl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate has a molecular weight of 286.36 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate is sourced from PubChem (CID 87342175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).