methyl (3S)-3-phenyl-2-sulfinylbutanoate

C11H12O3S — CID 134877287

IUPACmethyl (3S)-3-phenyl-2-sulfinylbutanoate
SMILESCOC(=O)C(=S=O)[C@@H](C)c1ccccc1
InChIInChI=1S/C11H12O3S/c1-8(9-6-4-3-5-7-9)10(15-13)11(12)14-2/h3-8H,1-2H3/t8-/m0/s1
InChIKeyUYSWPSNOKDWKGG-QMMMGPOBSA-N
MW224.28 g/mol
LogP1.35
Rot. Bonds3

About methyl (3S)-3-phenyl-2-sulfinylbutanoate

methyl (3S)-3-phenyl-2-sulfinylbutanoate (PubChem CID 134877287) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is methyl (3S)-3-phenyl-2-sulfinylbutanoate.

Molecular Properties

Compound Namemethyl (3S)-3-phenyl-2-sulfinylbutanoate
PubChem CID134877287
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Namemethyl (3S)-3-phenyl-2-sulfinylbutanoate
SMILESCOC(=O)C(=S=O)[C@@H](C)c1ccccc1
InChIInChI=1S/C11H12O3S/c1-8(9-6-4-3-5-7-9)10(15-13)11(12)14-2/h3-8H,1-2H3/t8-/m0/s1
InChIKeyUYSWPSNOKDWKGG-QMMMGPOBSA-N
XLogP1.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,1-dimethoxy-3-phenylbutan-2-one
CID 141011761
(2R)-N-methoxy-2-phenylpropanamide
CID 131067254
(2S)-2-phenyl-N-sulfanylpropanamide
CID 146642681
(E)-3-methoxycarbonyl-4,5-diphenylhex-3-enoic acid
CID 15283170
methyl 2-deuterio-2-phenylpropanoate
CID 11984149
methyl 2-benzhydrylprop-2-enoate
CID 67016942
methyl 2-oxo-5,5-diphenylpentanoate
CID 18371006
methyl 2-[bromo(phenyl)methyl]prop-2-enoate
CID 15812396
methyl 2-phenylpropanoate;sulfuryl dichloride
CID 174591515
2-phenylpropanoic acid;hydrate
CID 139796091
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;dihydrochloride
CID 162109025

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-phenyl-2-sulfinylbutanoate?
The IUPAC name of methyl (3S)-3-phenyl-2-sulfinylbutanoate (CID 134877287) is methyl (3S)-3-phenyl-2-sulfinylbutanoate.
What is the SMILES notation for methyl (3S)-3-phenyl-2-sulfinylbutanoate?
The canonical SMILES for methyl (3S)-3-phenyl-2-sulfinylbutanoate is COC(=O)C(=S=O)[C@@H](C)c1ccccc1.
What is the InChIKey of methyl (3S)-3-phenyl-2-sulfinylbutanoate?
The InChIKey is UYSWPSNOKDWKGG-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12O3S/c1-8(9-6-4-3-5-7-9)10(15-13)11(12)14-2/h3-8H,1-2H3/t8-/m0/s1.
What are the key properties of methyl (3S)-3-phenyl-2-sulfinylbutanoate?
methyl (3S)-3-phenyl-2-sulfinylbutanoate has a molecular weight of 224.28 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-phenyl-2-sulfinylbutanoate is sourced from PubChem (CID 134877287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).