1-[(Z)-6-iodo-2-(4-methylphenyl)sulfinylhex-1-enyl]sulfinyl-4-methylbenzene

C20H23IO2S2 — CID 101150706

IUPAC1-[(Z)-6-iodo-2-(4-methylphenyl)sulfinylhex-1-enyl]sulfinyl-4-methylbenzene
SMILESCc1ccc(S(=O)/C=C(/CCCCI)S(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H23IO2S2/c1-16-6-10-18(11-7-16)24(22)15-20(5-3-4-14-21)25(23)19-12-8-17(2)9-13-19/h6-13,15H,3-5,14H2,1-2H3/b20-15-
InChIKeyJUWRPBQYXOXZQX-HKWRFOASSA-N
MW486.44 g/mol
LogP5.67
Rot. Bonds8

About 1-[(Z)-6-iodo-2-(4-methylphenyl)sulfinylhex-1-enyl]sulfinyl-4-methylbenzene

1-[(Z)-6-iodo-2-(4-methylphenyl)sulfinylhex-1-enyl]sulfinyl-4-methylbenzene (PubChem CID 101150706) has the molecular formula C20H23IO2S2 and a molecular weight of 486.44 g/mol. Its IUPAC name is 1-[(Z)-6-iodo-2-(4-methylphenyl)sulfinylhex-1-enyl]sulfinyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(Z)-6-iodo-2-(4-methylphenyl)sulfinylhex-1-enyl]sulfinyl-4-methylbenzene
PubChem CID101150706
Molecular FormulaC20H23IO2S2
Molecular Weight486.44 g/mol
Exact Mass486.02
IUPAC Name1-[(Z)-6-iodo-2-(4-methylphenyl)sulfinylhex-1-enyl]sulfinyl-4-methylbenzene
SMILESCc1ccc(S(=O)/C=C(/CCCCI)S(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H23IO2S2/c1-16-6-10-18(11-7-16)24(22)15-20(5-3-4-14-21)25(23)19-12-8-17(2)9-13-19/h6-13,15H,3-5,14H2,1-2H3/b20-15-
InChIKeyJUWRPBQYXOXZQX-HKWRFOASSA-N
XLogP5.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.44
LogP ≤ 55.67
H-Bond Donors ≤ 50
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'}

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Related Compounds

[(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-dimethylsilane
CID 12066078
(2E,4Z)-9-iodo-4-[(R)-(4-methylphenyl)sulfinyl]nona-2,4-dien-1-ol
CID 45141197
(6Z)-6-[[(R)-(4-methylphenyl)sulfinyl]methylidene]decan-5-one
CID 53305514
(Z)-5-[(R)-(4-methylphenyl)sulfinyl]-4-phenylpent-4-en-1-ol
CID 11301041
(Z)-3-methyl-4-[(S)-(4-methylphenyl)sulfinyl]but-3-en-2-one
CID 124655675
1-[(S)-[(E)-1-iodo-2-methylhex-1-enyl]sulfinyl]-4-methylbenzene
CID 10713647
1-[(S)-ethenylsulfinyl]-4-methylbenzene
CID 10487263
(Z)-1-[(R)-(4-methylphenyl)sulfinyl]hept-1-en-3-one
CID 53305982
(2Z)-2-[(4-methylphenyl)sulfinylmethylidene]-1-phenylheptan-1-ol
CID 177426448
3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfinylprop-1-en-2-amine
CID 165344931
(E)-2-methyl-4-(4-methylphenyl)sulfinyldec-3-en-5-one
CID 102516236
(Z)-3,3-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]prop-1-en-2-amine
CID 10585609

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-6-iodo-2-(4-methylphenyl)sulfinylhex-1-enyl]sulfinyl-4-methylbenzene?
The IUPAC name of 1-[(Z)-6-iodo-2-(4-methylphenyl)sulfinylhex-1-enyl]sulfinyl-4-methylbenzene (CID 101150706) is 1-[(Z)-6-iodo-2-(4-methylphenyl)sulfinylhex-1-enyl]sulfinyl-4-methylbenzene.
What is the SMILES notation for 1-[(Z)-6-iodo-2-(4-methylphenyl)sulfinylhex-1-enyl]sulfinyl-4-methylbenzene?
The canonical SMILES for 1-[(Z)-6-iodo-2-(4-methylphenyl)sulfinylhex-1-enyl]sulfinyl-4-methylbenzene is Cc1ccc(S(=O)/C=C(/CCCCI)S(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[(Z)-6-iodo-2-(4-methylphenyl)sulfinylhex-1-enyl]sulfinyl-4-methylbenzene?
The InChIKey is JUWRPBQYXOXZQX-HKWRFOASSA-N. The full InChI is InChI=1S/C20H23IO2S2/c1-16-6-10-18(11-7-16)24(22)15-20(5-3-4-14-21)25(23)19-12-8-17(2)9-13-19/h6-13,15H,3-5,14H2,1-2H3/b20-15-.
What are the key properties of 1-[(Z)-6-iodo-2-(4-methylphenyl)sulfinylhex-1-enyl]sulfinyl-4-methylbenzene?
1-[(Z)-6-iodo-2-(4-methylphenyl)sulfinylhex-1-enyl]sulfinyl-4-methylbenzene has a molecular weight of 486.44 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-6-iodo-2-(4-methylphenyl)sulfinylhex-1-enyl]sulfinyl-4-methylbenzene is sourced from PubChem (CID 101150706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).