(2S,3S)-2-[(E)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]but-1-enyl]-3-phenyloxirane

C20H22O2S — CID 10687599

IUPAC(2S,3S)-2-[(E)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]but-1-enyl]-3-phenyloxirane
SMILESCc1ccc([S@@](=O)/C(=C/C(C)C)[C@H]2O[C@H]2c2ccccc2)cc1
InChIInChI=1S/C20H22O2S/c1-14(2)13-18(23(21)17-11-9-15(3)10-12-17)20-19(22-20)16-7-5-4-6-8-16/h4-14,19-20H,1-3H3/b18-13+/t19-,20+,23+/m0/s1
InChIKeyRMASSZIUHSMACW-LCIXIOIESA-N
MW326.46 g/mol
LogP4.78
Rot. Bonds5

About (2S,3S)-2-[(E)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]but-1-enyl]-3-phenyloxirane

(2S,3S)-2-[(E)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]but-1-enyl]-3-phenyloxirane (PubChem CID 10687599) has the molecular formula C20H22O2S and a molecular weight of 326.46 g/mol. Its IUPAC name is (2S,3S)-2-[(E)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]but-1-enyl]-3-phenyloxirane.

Molecular Properties

Compound Name(2S,3S)-2-[(E)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]but-1-enyl]-3-phenyloxirane
PubChem CID10687599
Molecular FormulaC20H22O2S
Molecular Weight326.46 g/mol
Exact Mass326.13
IUPAC Name(2S,3S)-2-[(E)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]but-1-enyl]-3-phenyloxirane
SMILESCc1ccc([S@@](=O)/C(=C/C(C)C)[C@H]2O[C@H]2c2ccccc2)cc1
InChIInChI=1S/C20H22O2S/c1-14(2)13-18(23(21)17-11-9-15(3)10-12-17)20-19(22-20)16-7-5-4-6-8-16/h4-14,19-20H,1-3H3/b18-13+/t19-,20+,23+/m0/s1
InChIKeyRMASSZIUHSMACW-LCIXIOIESA-N
XLogP4.78
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)oxirane-2-carboxylic acid
CID 15225103
(2S,3S)-3-phenyloxirane-2-carboxylic acid
CID 906621
[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone
CID 12031052
CID 131880928
CID 131880928
potassium 3-phenyloxirane-2-carboxylic acid
CID 54603648
1-methyl-4-[(E,2S)-2-phenylhex-3-en-3-yl]sulfinylbenzene
CID 14815272
1-methyl-4-[(R)-[(Z,2S)-2-phenylhex-3-en-3-yl]sulfinyl]benzene
CID 10780444
(Z,2S,5R)-3-(4-methylphenyl)sulfinyl-2-phenylnon-3-en-5-ol
CID 102376307
2-(4-methylphenyl)-3-phenyloxirane
CID 602487
(E)-2-methyl-4-(4-methylphenyl)sulfinyldec-3-en-5-one
CID 102516236
(2R,3R)-3-(4-methylphenyl)oxirane-2-carboxamide
CID 135544950
sodium (2R,3R)-3-phenyloxirane-2-carboxylate
CID 23681615

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(E)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]but-1-enyl]-3-phenyloxirane?
The IUPAC name of (2S,3S)-2-[(E)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]but-1-enyl]-3-phenyloxirane (CID 10687599) is (2S,3S)-2-[(E)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]but-1-enyl]-3-phenyloxirane.
What is the SMILES notation for (2S,3S)-2-[(E)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]but-1-enyl]-3-phenyloxirane?
The canonical SMILES for (2S,3S)-2-[(E)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]but-1-enyl]-3-phenyloxirane is Cc1ccc([S@@](=O)/C(=C/C(C)C)[C@H]2O[C@H]2c2ccccc2)cc1.
What is the InChIKey of (2S,3S)-2-[(E)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]but-1-enyl]-3-phenyloxirane?
The InChIKey is RMASSZIUHSMACW-LCIXIOIESA-N. The full InChI is InChI=1S/C20H22O2S/c1-14(2)13-18(23(21)17-11-9-15(3)10-12-17)20-19(22-20)16-7-5-4-6-8-16/h4-14,19-20H,1-3H3/b18-13+/t19-,20+,23+/m0/s1.
What are the key properties of (2S,3S)-2-[(E)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]but-1-enyl]-3-phenyloxirane?
(2S,3S)-2-[(E)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]but-1-enyl]-3-phenyloxirane has a molecular weight of 326.46 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(E)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]but-1-enyl]-3-phenyloxirane is sourced from PubChem (CID 10687599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).