2-[(Z)-5-[(R)-(4-methylphenyl)sulfinyl]-4-phenylpent-4-enyl]oxane

C23H28O2S — CID 134932201

IUPAC2-[(Z)-5-[(R)-(4-methylphenyl)sulfinyl]-4-phenylpent-4-enyl]oxane
SMILESCc1ccc([S@](=O)/C=C(/CCCC2CCCCO2)c2ccccc2)cc1
InChIInChI=1S/C23H28O2S/c1-19-13-15-23(16-14-19)26(24)18-21(20-8-3-2-4-9-20)10-7-12-22-11-5-6-17-25-22/h2-4,8-9,13-16,18,22H,5-7,10-12,17H2,1H3/b21-18-/t22?,26-/m1/s1
InChIKeyBJFYHXCSUKKNLL-JIYKQTFESA-N
MW368.54 g/mol
LogP5.88
Rot. Bonds7

About 2-[(Z)-5-[(R)-(4-methylphenyl)sulfinyl]-4-phenylpent-4-enyl]oxane

2-[(Z)-5-[(R)-(4-methylphenyl)sulfinyl]-4-phenylpent-4-enyl]oxane (PubChem CID 134932201) has the molecular formula C23H28O2S and a molecular weight of 368.54 g/mol. Its IUPAC name is 2-[(Z)-5-[(R)-(4-methylphenyl)sulfinyl]-4-phenylpent-4-enyl]oxane.

Molecular Properties

Compound Name2-[(Z)-5-[(R)-(4-methylphenyl)sulfinyl]-4-phenylpent-4-enyl]oxane
PubChem CID134932201
Molecular FormulaC23H28O2S
Molecular Weight368.54 g/mol
Exact Mass368.18
IUPAC Name2-[(Z)-5-[(R)-(4-methylphenyl)sulfinyl]-4-phenylpent-4-enyl]oxane
SMILESCc1ccc([S@](=O)/C=C(/CCCC2CCCCO2)c2ccccc2)cc1
InChIInChI=1S/C23H28O2S/c1-19-13-15-23(16-14-19)26(24)18-21(20-8-3-2-4-9-20)10-7-12-22-11-5-6-17-25-22/h2-4,8-9,13-16,18,22H,5-7,10-12,17H2,1H3/b21-18-/t22?,26-/m1/s1
InChIKeyBJFYHXCSUKKNLL-JIYKQTFESA-N
XLogP5.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.54
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

O-ethyl 2-(4-phenylphenyl)sulfonylethanethioate
CID 25215941
4-(4-Methylsulfonylphenyl)-5,5-diphenylpent-4-en-1-ol
CID 155541121
5-(4-Methylsulfonylphenyl)-6,6-diphenylhex-5-en-1-ol
CID 155552943
Sulfonium, dimethyl(3-(tetrahydro-2-furanyl)propyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062274
Sulfonium, dimethyl((tetrahydro-2H-pyran-2-yl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062276
Sulfonium, dimethyl(2-(tetrahydro-2H-pyran-2-yl)ethyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062278
2-[2-(Benzenesulfonyl)-1,1-difluoro-2-phenylethyl]-1,4-dioxane
CID 10619015
2-(Benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate
CID 12776927
4-Phenylbutan-2-yl 4-methylbenzene-1-sulfonate
CID 13624552
4-(4-Methylsulfonylphenyl)-3-phenyl-5h-furan
CID 101000336
(2S)-2-(fluoromethyl)-2-[(S)-(4-methylphenyl)sulfinyl-phenylmethyl]oxirane
CID 102439588
2-[(3-Fluoro-4-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118456587

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-5-[(R)-(4-methylphenyl)sulfinyl]-4-phenylpent-4-enyl]oxane?
The IUPAC name of 2-[(Z)-5-[(R)-(4-methylphenyl)sulfinyl]-4-phenylpent-4-enyl]oxane (CID 134932201) is 2-[(Z)-5-[(R)-(4-methylphenyl)sulfinyl]-4-phenylpent-4-enyl]oxane.
What is the SMILES notation for 2-[(Z)-5-[(R)-(4-methylphenyl)sulfinyl]-4-phenylpent-4-enyl]oxane?
The canonical SMILES for 2-[(Z)-5-[(R)-(4-methylphenyl)sulfinyl]-4-phenylpent-4-enyl]oxane is Cc1ccc([S@](=O)/C=C(/CCCC2CCCCO2)c2ccccc2)cc1.
What is the InChIKey of 2-[(Z)-5-[(R)-(4-methylphenyl)sulfinyl]-4-phenylpent-4-enyl]oxane?
The InChIKey is BJFYHXCSUKKNLL-JIYKQTFESA-N. The full InChI is InChI=1S/C23H28O2S/c1-19-13-15-23(16-14-19)26(24)18-21(20-8-3-2-4-9-20)10-7-12-22-11-5-6-17-25-22/h2-4,8-9,13-16,18,22H,5-7,10-12,17H2,1H3/b21-18-/t22?,26-/m1/s1.
What are the key properties of 2-[(Z)-5-[(R)-(4-methylphenyl)sulfinyl]-4-phenylpent-4-enyl]oxane?
2-[(Z)-5-[(R)-(4-methylphenyl)sulfinyl]-4-phenylpent-4-enyl]oxane has a molecular weight of 368.54 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-5-[(R)-(4-methylphenyl)sulfinyl]-4-phenylpent-4-enyl]oxane is sourced from PubChem (CID 134932201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).