4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-4-phenylselanylpent-1-en-3-ol

C19H22O2SSe — CID 10992874

IUPAC4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-4-phenylselanylpent-1-en-3-ol
SMILESC=C(C(O)C(C)(C)[Se]c1ccccc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C19H22O2SSe/c1-14-10-12-16(13-11-14)22(21)15(2)18(20)19(3,4)23-17-8-6-5-7-9-17/h5-13,18,20H,2H2,1,3-4H3/t18?,22-/m1/s1
InChIKeyQBDONGOLXAQBRU-LMNIDFBRSA-N
MW393.41 g/mol
LogP3.21
Rot. Bonds6

About 4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-4-phenylselanylpent-1-en-3-ol

4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-4-phenylselanylpent-1-en-3-ol (PubChem CID 10992874) has the molecular formula C19H22O2SSe and a molecular weight of 393.41 g/mol. Its IUPAC name is 4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-4-phenylselanylpent-1-en-3-ol.

Molecular Properties

Compound Name4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-4-phenylselanylpent-1-en-3-ol
PubChem CID10992874
Molecular FormulaC19H22O2SSe
Molecular Weight393.41 g/mol
Exact Mass394.05
IUPAC Name4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-4-phenylselanylpent-1-en-3-ol
SMILESC=C(C(O)C(C)(C)[Se]c1ccccc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C19H22O2SSe/c1-14-10-12-16(13-11-14)22(21)15(2)18(20)19(3,4)23-17-8-6-5-7-9-17/h5-13,18,20H,2H2,1,3-4H3/t18?,22-/m1/s1
InChIKeyQBDONGOLXAQBRU-LMNIDFBRSA-N
XLogP3.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-(1-fluoroethenylsulfinyl)-4-methylbenzene
CID 643270
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CID 102180090
1-methyl-4-(2-phenylpropan-2-ylsulfinyl)benzene
CID 10825129
(3S)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-1-en-3-ol
CID 25216070
tert-butyl (2R,3R)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-phenylpropanoate
CID 11132146
(2R,3S)-3-[(R)-(4-methylphenyl)sulfinyl]-2-phenylbutan-2-ol
CID 11380685
1-methyl-4-[(R)-[(Z,2S)-2-phenylhex-3-en-3-yl]sulfinyl]benzene
CID 10780444
1-methyl-4-[(E,2S)-2-phenylhex-3-en-3-yl]sulfinylbenzene
CID 14815272
(1R)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026508
(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026509
4-methyl-N-(1-phenylethenyl)benzenesulfinamide
CID 134881500
4-methylbenzenesulfinic acid;tetrahydrate
CID 155656454

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-4-phenylselanylpent-1-en-3-ol?
The IUPAC name of 4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-4-phenylselanylpent-1-en-3-ol (CID 10992874) is 4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-4-phenylselanylpent-1-en-3-ol.
What is the SMILES notation for 4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-4-phenylselanylpent-1-en-3-ol?
The canonical SMILES for 4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-4-phenylselanylpent-1-en-3-ol is C=C(C(O)C(C)(C)[Se]c1ccccc1)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-4-phenylselanylpent-1-en-3-ol?
The InChIKey is QBDONGOLXAQBRU-LMNIDFBRSA-N. The full InChI is InChI=1S/C19H22O2SSe/c1-14-10-12-16(13-11-14)22(21)15(2)18(20)19(3,4)23-17-8-6-5-7-9-17/h5-13,18,20H,2H2,1,3-4H3/t18?,22-/m1/s1.
What are the key properties of 4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-4-phenylselanylpent-1-en-3-ol?
4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-4-phenylselanylpent-1-en-3-ol has a molecular weight of 393.41 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-4-phenylselanylpent-1-en-3-ol is sourced from PubChem (CID 10992874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).