(2E,4Z)-9-iodo-4-[(R)-(4-methylphenyl)sulfinyl]nona-2,4-dien-1-ol

C16H21IO2S — CID 45141197

IUPAC(2E,4Z)-9-iodo-4-[(R)-(4-methylphenyl)sulfinyl]nona-2,4-dien-1-ol
SMILESCc1ccc([S@](=O)C(=C\CCCCI)/C=C/CO)cc1
InChIInChI=1S/C16H21IO2S/c1-14-8-10-16(11-9-14)20(19)15(7-5-13-18)6-3-2-4-12-17/h5-11,18H,2-4,12-13H2,1H3/b7-5+,15-6-/t20-/m1/s1
InChIKeyNGWOKCVXJOVVEU-NDVPHLFQSA-N
MW404.31 g/mol
LogP4.14
Rot. Bonds8

About (2E,4Z)-9-iodo-4-[(R)-(4-methylphenyl)sulfinyl]nona-2,4-dien-1-ol

(2E,4Z)-9-iodo-4-[(R)-(4-methylphenyl)sulfinyl]nona-2,4-dien-1-ol (PubChem CID 45141197) has the molecular formula C16H21IO2S and a molecular weight of 404.31 g/mol. Its IUPAC name is (2E,4Z)-9-iodo-4-[(R)-(4-methylphenyl)sulfinyl]nona-2,4-dien-1-ol.

Molecular Properties

Compound Name(2E,4Z)-9-iodo-4-[(R)-(4-methylphenyl)sulfinyl]nona-2,4-dien-1-ol
PubChem CID45141197
Molecular FormulaC16H21IO2S
Molecular Weight404.31 g/mol
Exact Mass404.03
IUPAC Name(2E,4Z)-9-iodo-4-[(R)-(4-methylphenyl)sulfinyl]nona-2,4-dien-1-ol
SMILESCc1ccc([S@](=O)C(=C\CCCCI)/C=C/CO)cc1
InChIInChI=1S/C16H21IO2S/c1-14-8-10-16(11-9-14)20(19)15(7-5-13-18)6-3-2-4-12-17/h5-11,18H,2-4,12-13H2,1H3/b7-5+,15-6-/t20-/m1/s1
InChIKeyNGWOKCVXJOVVEU-NDVPHLFQSA-N
XLogP4.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4Z)-9-iodo-4-[(R)-(4-methylphenyl)sulfinyl]nona-2,4-dien-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(Z)-6-iodo-2-(4-methylphenyl)sulfinylhex-1-enyl]sulfinyl-4-methylbenzene
CID 101150706
(5R,6E,8E)-7-(4-methylphenyl)sulfinyldodeca-6,8-dien-5-ol
CID 102091567
1-[(E)-1-bromohex-1-enyl]sulfinyl-4-methylbenzene
CID 177431427
tributyl-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]hex-1-enyl]stannane
CID 10577652
1-[(R)-[(3Z)-8-[(4-methoxyphenyl)methoxy]octa-1,3-dien-3-yl]sulfinyl]-4-methylbenzene
CID 10762612
[(Z)-1-(4-methylphenyl)sulfinylhept-1-enyl]-triphenylstannane
CID 177405788
1-[(S)-[(Z)-1-fluoropent-1-enyl]sulfinyl]-4-methylbenzene
CID 10561226
1-[(S)-[(E)-1-fluoropent-1-enyl]sulfinyl]-4-methylbenzene
CID 10585341
(Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol
CID 101210456
(E)-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]dec-3-en-2-one
CID 51031978
1-[(S)-[(E)-1-iodo-2-methylhex-1-enyl]sulfinyl]-4-methylbenzene
CID 10713647
N-[[(2Z,4Z)-1-hydroxynona-2,4-dien-4-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 102388143

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-9-iodo-4-[(R)-(4-methylphenyl)sulfinyl]nona-2,4-dien-1-ol?
The IUPAC name of (2E,4Z)-9-iodo-4-[(R)-(4-methylphenyl)sulfinyl]nona-2,4-dien-1-ol (CID 45141197) is (2E,4Z)-9-iodo-4-[(R)-(4-methylphenyl)sulfinyl]nona-2,4-dien-1-ol.
What is the SMILES notation for (2E,4Z)-9-iodo-4-[(R)-(4-methylphenyl)sulfinyl]nona-2,4-dien-1-ol?
The canonical SMILES for (2E,4Z)-9-iodo-4-[(R)-(4-methylphenyl)sulfinyl]nona-2,4-dien-1-ol is Cc1ccc([S@](=O)C(=C\CCCCI)/C=C/CO)cc1.
What is the InChIKey of (2E,4Z)-9-iodo-4-[(R)-(4-methylphenyl)sulfinyl]nona-2,4-dien-1-ol?
The InChIKey is NGWOKCVXJOVVEU-NDVPHLFQSA-N. The full InChI is InChI=1S/C16H21IO2S/c1-14-8-10-16(11-9-14)20(19)15(7-5-13-18)6-3-2-4-12-17/h5-11,18H,2-4,12-13H2,1H3/b7-5+,15-6-/t20-/m1/s1.
What are the key properties of (2E,4Z)-9-iodo-4-[(R)-(4-methylphenyl)sulfinyl]nona-2,4-dien-1-ol?
(2E,4Z)-9-iodo-4-[(R)-(4-methylphenyl)sulfinyl]nona-2,4-dien-1-ol has a molecular weight of 404.31 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-9-iodo-4-[(R)-(4-methylphenyl)sulfinyl]nona-2,4-dien-1-ol is sourced from PubChem (CID 45141197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).