tert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate

C15H22O2S — CID 163971039

IUPACtert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate
SMILESC[C@H](CSc1ccccc1)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H22O2S/c1-12(10-14(16)17-15(2,3)4)11-18-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3/t12-/m0/s1
InChIKeySPZUZPJWOMBIEL-LBPRGKRZSA-N
MW266.41 g/mol
LogP4.15
Rot. Bonds5

About tert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate

tert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate (PubChem CID 163971039) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate
PubChem CID163971039
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Nametert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate
SMILESC[C@H](CSc1ccccc1)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H22O2S/c1-12(10-14(16)17-15(2,3)4)11-18-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3/t12-/m0/s1
InChIKeySPZUZPJWOMBIEL-LBPRGKRZSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-5-oxo-3-(phenylsulfanylmethyl)pentanoate
CID 157332433
3-methyl-N-oxo-4-phenylsulfanylbutanamide
CID 142206414
tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 67209446
3-methyl-4-phenylsulfanylbutanoic acid;3-(phenylsulfanylmethyl)pentanoic acid
CID 67849331
(4S)-4-methyl-5-phenylsulfanylpentanoic acid
CID 154527066
(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 139971647
tert-butyl (3S)-4-oxo-3-phenylbutanoate
CID 165121865
tert-butyl 3-oxo-3-phenylsulfanylpropanoate
CID 12732828
4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161172389
tert-butyl 3-(2-phenylsulfanylethylamino)propanoate
CID 103240872

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate?
The IUPAC name of tert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate (CID 163971039) is tert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate is C[C@H](CSc1ccccc1)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate?
The InChIKey is SPZUZPJWOMBIEL-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22O2S/c1-12(10-14(16)17-15(2,3)4)11-18-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate?
tert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate has a molecular weight of 266.41 g/mol, XLogP of 4.15, 5 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-phenylsulfanylbutanoate is sourced from PubChem (CID 163971039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).