[(2R,3S)-3-methyl-4-phenylsulfanylbutan-2-yl] acetate

C13H18O2S — CID 11053715

IUPAC[(2R,3S)-3-methyl-4-phenylsulfanylbutan-2-yl] acetate
SMILESCC(=O)O[C@H](C)[C@H](C)CSc1ccccc1
InChIInChI=1S/C13H18O2S/c1-10(11(2)15-12(3)14)9-16-13-7-5-4-6-8-13/h4-8,10-11H,9H2,1-3H3/t10-,11-/m1/s1
InChIKeyCIAGZQLPSVOIRY-GHMZBOCLSA-N
MW238.35 g/mol
LogP3.37
Rot. Bonds5

About [(2R,3S)-3-methyl-4-phenylsulfanylbutan-2-yl] acetate

[(2R,3S)-3-methyl-4-phenylsulfanylbutan-2-yl] acetate (PubChem CID 11053715) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is [(2R,3S)-3-methyl-4-phenylsulfanylbutan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-3-methyl-4-phenylsulfanylbutan-2-yl] acetate
PubChem CID11053715
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name[(2R,3S)-3-methyl-4-phenylsulfanylbutan-2-yl] acetate
SMILESCC(=O)O[C@H](C)[C@H](C)CSc1ccccc1
InChIInChI=1S/C13H18O2S/c1-10(11(2)15-12(3)14)9-16-13-7-5-4-6-8-13/h4-8,10-11H,9H2,1-3H3/t10-,11-/m1/s1
InChIKeyCIAGZQLPSVOIRY-GHMZBOCLSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl 2-(phenylsulfinyl)acetate
CID 84191
17277-58-6
CID 123375
Sulfone, 2-acetoxypropyl phenyl
CID 538760
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl Fluoro(phenylthio)acetate
CID 11148583
2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
5-tert-Butyl-3-(phenylthio)-2(5H)-furanone
CID 369519
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-methyl-4-phenylsulfanylbutan-2-yl] acetate?
The IUPAC name of [(2R,3S)-3-methyl-4-phenylsulfanylbutan-2-yl] acetate (CID 11053715) is [(2R,3S)-3-methyl-4-phenylsulfanylbutan-2-yl] acetate.
What is the SMILES notation for [(2R,3S)-3-methyl-4-phenylsulfanylbutan-2-yl] acetate?
The canonical SMILES for [(2R,3S)-3-methyl-4-phenylsulfanylbutan-2-yl] acetate is CC(=O)O[C@H](C)[C@H](C)CSc1ccccc1.
What is the InChIKey of [(2R,3S)-3-methyl-4-phenylsulfanylbutan-2-yl] acetate?
The InChIKey is CIAGZQLPSVOIRY-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H18O2S/c1-10(11(2)15-12(3)14)9-16-13-7-5-4-6-8-13/h4-8,10-11H,9H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of [(2R,3S)-3-methyl-4-phenylsulfanylbutan-2-yl] acetate?
[(2R,3S)-3-methyl-4-phenylsulfanylbutan-2-yl] acetate has a molecular weight of 238.35 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-methyl-4-phenylsulfanylbutan-2-yl] acetate is sourced from PubChem (CID 11053715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).