tert-butyl (3S)-3-methyl-4-(3,3,3-trifluoropropylsulfanyl)butanoate

C12H21F3O2S — CID 157077768

IUPACtert-butyl (3S)-3-methyl-4-(3,3,3-trifluoropropylsulfanyl)butanoate
SMILESC[C@H](CSCCC(F)(F)F)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H21F3O2S/c1-9(7-10(16)17-11(2,3)4)8-18-6-5-12(13,14)15/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyADEFAWLUBVNJOP-VIFPVBQESA-N
MW286.36 g/mol
LogP4.04
Rot. Bonds6

About tert-butyl (3S)-3-methyl-4-(3,3,3-trifluoropropylsulfanyl)butanoate

tert-butyl (3S)-3-methyl-4-(3,3,3-trifluoropropylsulfanyl)butanoate (PubChem CID 157077768) has the molecular formula C12H21F3O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-(3,3,3-trifluoropropylsulfanyl)butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-(3,3,3-trifluoropropylsulfanyl)butanoate
PubChem CID157077768
Molecular FormulaC12H21F3O2S
Molecular Weight286.36 g/mol
Exact Mass286.12
IUPAC Nametert-butyl (3S)-3-methyl-4-(3,3,3-trifluoropropylsulfanyl)butanoate
SMILESC[C@H](CSCCC(F)(F)F)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H21F3O2S/c1-9(7-10(16)17-11(2,3)4)8-18-6-5-12(13,14)15/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyADEFAWLUBVNJOP-VIFPVBQESA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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

tert-butyl (3R)-3-methylpentanoate
CID 158245009
(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 139971647
tert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate
CID 163971039
tert-butyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate
CID 123830469
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
2-methylpropyl 2-(3,3,3-trifluoropropylsulfanyl)acetate
CID 123308877
tert-butyl 3-methyloctanoate
CID 118562795
tert-butyl 2-(3,3,3-trifluoropropylsulfanyl)heptanoate
CID 87341099
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
tert-butyl 3,3-diaminopropanoate
CID 57031897
tert-butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate
CID 139957300
tert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate
CID 11127679

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-(3,3,3-trifluoropropylsulfanyl)butanoate?
The IUPAC name of tert-butyl (3S)-3-methyl-4-(3,3,3-trifluoropropylsulfanyl)butanoate (CID 157077768) is tert-butyl (3S)-3-methyl-4-(3,3,3-trifluoropropylsulfanyl)butanoate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-(3,3,3-trifluoropropylsulfanyl)butanoate?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-(3,3,3-trifluoropropylsulfanyl)butanoate is C[C@H](CSCCC(F)(F)F)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-(3,3,3-trifluoropropylsulfanyl)butanoate?
The InChIKey is ADEFAWLUBVNJOP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21F3O2S/c1-9(7-10(16)17-11(2,3)4)8-18-6-5-12(13,14)15/h9H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-(3,3,3-trifluoropropylsulfanyl)butanoate?
tert-butyl (3S)-3-methyl-4-(3,3,3-trifluoropropylsulfanyl)butanoate has a molecular weight of 286.36 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-4-(3,3,3-trifluoropropylsulfanyl)butanoate is sourced from PubChem (CID 157077768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).