methyl 2-[[(2S,3S)-3-phenyloxiran-2-yl]methylsulfanyl]acetate

C12H14O3S — CID 15926581

IUPACmethyl 2-[[(2S,3S)-3-phenyloxiran-2-yl]methylsulfanyl]acetate
SMILESCOC(=O)CSC[C@H]1O[C@H]1c1ccccc1
InChIInChI=1S/C12H14O3S/c1-14-11(13)8-16-7-10-12(15-10)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3/t10-,12+/m1/s1
InChIKeyMEGQUFITDRJRHA-PWSUYJOCSA-N
MW238.31 g/mol
LogP2.03
Rot. Bonds5

About methyl 2-[[(2S,3S)-3-phenyloxiran-2-yl]methylsulfanyl]acetate

methyl 2-[[(2S,3S)-3-phenyloxiran-2-yl]methylsulfanyl]acetate (PubChem CID 15926581) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is methyl 2-[[(2S,3S)-3-phenyloxiran-2-yl]methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S,3S)-3-phenyloxiran-2-yl]methylsulfanyl]acetate
PubChem CID15926581
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Namemethyl 2-[[(2S,3S)-3-phenyloxiran-2-yl]methylsulfanyl]acetate
SMILESCOC(=O)CSC[C@H]1O[C@H]1c1ccccc1
InChIInChI=1S/C12H14O3S/c1-14-11(13)8-16-7-10-12(15-10)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3/t10-,12+/m1/s1
InChIKeyMEGQUFITDRJRHA-PWSUYJOCSA-N
XLogP2.03
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.03
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 2-[[(2R)-3-phenyloxiran-2-yl]methylsulfanyl]acetate
CID 88622037
methyl 2-[(3-methyloxiran-2-yl)methylsulfanyl]acetate
CID 12015167
2-[(2R,3S)-3-phenyloxiran-2-yl]acetic acid
CID 135891060
methyl 4-[(2S,3S)-3-(4-benzylphenyl)oxiran-2-yl]butanoate
CID 71352791
methyl 2-[(2R)-3-oxo-2-[[(2R,3R)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-2-yl]acetate
CID 139095982
methyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate
CID 71088677
2-(3-phenyloxiran-2-yl)acetamide
CID 130019466
methyl 3-[(4R,5R)-2-methyl-4,5-diphenyl-1,3-dioxolan-2-yl]propanoate
CID 10711237
(2S,3S)-2-[2-(2-methoxyethoxy)ethoxymethyl]-3-phenyloxirane
CID 10800794
ethyl 9-[(2R,3R)-3-phenyloxiran-2-yl]nonanoate
CID 10590631
methyl (3R)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-phenyloxolan-2-yl]-3-methoxypropanoate
CID 101168367
methyl 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylacetate
CID 18078994

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S,3S)-3-phenyloxiran-2-yl]methylsulfanyl]acetate?
The IUPAC name of methyl 2-[[(2S,3S)-3-phenyloxiran-2-yl]methylsulfanyl]acetate (CID 15926581) is methyl 2-[[(2S,3S)-3-phenyloxiran-2-yl]methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[(2S,3S)-3-phenyloxiran-2-yl]methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[(2S,3S)-3-phenyloxiran-2-yl]methylsulfanyl]acetate is COC(=O)CSC[C@H]1O[C@H]1c1ccccc1.
What is the InChIKey of methyl 2-[[(2S,3S)-3-phenyloxiran-2-yl]methylsulfanyl]acetate?
The InChIKey is MEGQUFITDRJRHA-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H14O3S/c1-14-11(13)8-16-7-10-12(15-10)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3/t10-,12+/m1/s1.
What are the key properties of methyl 2-[[(2S,3S)-3-phenyloxiran-2-yl]methylsulfanyl]acetate?
methyl 2-[[(2S,3S)-3-phenyloxiran-2-yl]methylsulfanyl]acetate has a molecular weight of 238.31 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S,3S)-3-phenyloxiran-2-yl]methylsulfanyl]acetate is sourced from PubChem (CID 15926581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).