methyl 4-[(2R,3S)-3-phenylsulfanyloxiran-2-yl]butanoate

C13H16O3S — CID 134988626

IUPACmethyl 4-[(2R,3S)-3-phenylsulfanyloxiran-2-yl]butanoate
SMILESCOC(=O)CCC[C@H]1O[C@H]1Sc1ccccc1
InChIInChI=1S/C13H16O3S/c1-15-12(14)9-5-8-11-13(16-11)17-10-6-3-2-4-7-10/h2-4,6-7,11,13H,5,8-9H2,1H3/t11-,13+/m1/s1
InChIKeyRMNUSGHZZAJIIP-YPMHNXCESA-N
MW252.33 g/mol
LogP2.85
Rot. Bonds6

About methyl 4-[(2R,3S)-3-phenylsulfanyloxiran-2-yl]butanoate

methyl 4-[(2R,3S)-3-phenylsulfanyloxiran-2-yl]butanoate (PubChem CID 134988626) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is methyl 4-[(2R,3S)-3-phenylsulfanyloxiran-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2R,3S)-3-phenylsulfanyloxiran-2-yl]butanoate
PubChem CID134988626
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Namemethyl 4-[(2R,3S)-3-phenylsulfanyloxiran-2-yl]butanoate
SMILESCOC(=O)CCC[C@H]1O[C@H]1Sc1ccccc1
InChIInChI=1S/C13H16O3S/c1-15-12(14)9-5-8-11-13(16-11)17-10-6-3-2-4-7-10/h2-4,6-7,11,13H,5,8-9H2,1H3/t11-,13+/m1/s1
InChIKeyRMNUSGHZZAJIIP-YPMHNXCESA-N
XLogP2.85
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Methyl 5-phenylsulfanylpentanoate
CID 12718410
Methyl 6-phenylsulfanylhexanoate
CID 13839703
Methyl 2-(4-fluorophenyl)sulfanylhexanoate
CID 112692869
Methyl 6-(2-fluorophenyl)sulfanylhexanoate
CID 135365808
Methyl 6-(4-fluorophenyl)sulfanylhexanoate
CID 135365967
Methyl 6-(3-fluorophenyl)sulfanylhexanoate
CID 135365968
2-Phenylsulfanylethyl pentanoate
CID 169880890
(6E)-2-methyl-9-phenylsulfanyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 12472686
methyl (E)-6-phenylsulfanylhex-5-enoate
CID 14449798
Ethyl 6-(2-fluorophenyl)sulfanylhexanoate
CID 64295836
Ethyl 6-(4-fluorophenyl)sulfanylhexanoate
CID 64296604
Ethyl 6-(3-fluorophenyl)sulfanylhexanoate
CID 80057788

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,3S)-3-phenylsulfanyloxiran-2-yl]butanoate?
The IUPAC name of methyl 4-[(2R,3S)-3-phenylsulfanyloxiran-2-yl]butanoate (CID 134988626) is methyl 4-[(2R,3S)-3-phenylsulfanyloxiran-2-yl]butanoate.
What is the SMILES notation for methyl 4-[(2R,3S)-3-phenylsulfanyloxiran-2-yl]butanoate?
The canonical SMILES for methyl 4-[(2R,3S)-3-phenylsulfanyloxiran-2-yl]butanoate is COC(=O)CCC[C@H]1O[C@H]1Sc1ccccc1.
What is the InChIKey of methyl 4-[(2R,3S)-3-phenylsulfanyloxiran-2-yl]butanoate?
The InChIKey is RMNUSGHZZAJIIP-YPMHNXCESA-N. The full InChI is InChI=1S/C13H16O3S/c1-15-12(14)9-5-8-11-13(16-11)17-10-6-3-2-4-7-10/h2-4,6-7,11,13H,5,8-9H2,1H3/t11-,13+/m1/s1.
What are the key properties of methyl 4-[(2R,3S)-3-phenylsulfanyloxiran-2-yl]butanoate?
methyl 4-[(2R,3S)-3-phenylsulfanyloxiran-2-yl]butanoate has a molecular weight of 252.33 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,3S)-3-phenylsulfanyloxiran-2-yl]butanoate is sourced from PubChem (CID 134988626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).