(2Z)-2-[(4-methylphenyl)sulfinylmethylidene]-1-phenylheptan-1-ol

C21H26O2S — CID 177426448

IUPAC(2Z)-2-[(4-methylphenyl)sulfinylmethylidene]-1-phenylheptan-1-ol
SMILESCCCCC/C(=C/S(=O)c1ccc(C)cc1)C(O)c1ccccc1
InChIInChI=1S/C21H26O2S/c1-3-4-6-11-19(21(22)18-9-7-5-8-10-18)16-24(23)20-14-12-17(2)13-15-20/h5,7-10,12-16,21-22H,3-4,6,11H2,1-2H3/b19-16-
InChIKeyHTKQOXKHPVAIFZ-MNDPQUGUSA-N
MW342.50 g/mol
LogP5.30
Rot. Bonds8

About (2Z)-2-[(4-methylphenyl)sulfinylmethylidene]-1-phenylheptan-1-ol

(2Z)-2-[(4-methylphenyl)sulfinylmethylidene]-1-phenylheptan-1-ol (PubChem CID 177426448) has the molecular formula C21H26O2S and a molecular weight of 342.50 g/mol. Its IUPAC name is (2Z)-2-[(4-methylphenyl)sulfinylmethylidene]-1-phenylheptan-1-ol.

Molecular Properties

Compound Name(2Z)-2-[(4-methylphenyl)sulfinylmethylidene]-1-phenylheptan-1-ol
PubChem CID177426448
Molecular FormulaC21H26O2S
Molecular Weight342.50 g/mol
Exact Mass342.17
IUPAC Name(2Z)-2-[(4-methylphenyl)sulfinylmethylidene]-1-phenylheptan-1-ol
SMILESCCCCC/C(=C/S(=O)c1ccc(C)cc1)C(O)c1ccccc1
InChIInChI=1S/C21H26O2S/c1-3-4-6-11-19(21(22)18-9-7-5-8-10-18)16-24(23)20-14-12-17(2)13-15-20/h5,7-10,12-16,21-22H,3-4,6,11H2,1-2H3/b19-16-
InChIKeyHTKQOXKHPVAIFZ-MNDPQUGUSA-N
XLogP5.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.50
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[hydroxy(phenyl)methyl]dec-2-enal
CID 134907233
(Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol
CID 101210456
1-methyl-4-[(R)-[(Z)-2-[(E)-2-phenylethenyl]hex-1-enyl]sulfinyl]benzene
CID 11809512
(Z,2S,5R)-3-(4-methylphenyl)sulfinyl-2-phenylnon-3-en-5-ol
CID 102376307
hexane;propan-2-ol;toluene
CID 70146833
(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,4E)-2-hexyl-4-[iodo(trimethylsilyl)methylidene]-1-phenyldec-2-en-1-ol
CID 177406293
(E)-2-methyl-4-(4-methylphenyl)sulfinyldec-3-en-5-one
CID 102516236
(Z)-2-(4-methylphenyl)sulfonyl-1-phenyl-3-phenylselanyloct-2-en-1-ol
CID 101184791
(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026509
[(E)-1-(benzenesulfinyl)hex-1-en-2-yl]benzene
CID 138974661

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-methylphenyl)sulfinylmethylidene]-1-phenylheptan-1-ol?
The IUPAC name of (2Z)-2-[(4-methylphenyl)sulfinylmethylidene]-1-phenylheptan-1-ol (CID 177426448) is (2Z)-2-[(4-methylphenyl)sulfinylmethylidene]-1-phenylheptan-1-ol.
What is the SMILES notation for (2Z)-2-[(4-methylphenyl)sulfinylmethylidene]-1-phenylheptan-1-ol?
The canonical SMILES for (2Z)-2-[(4-methylphenyl)sulfinylmethylidene]-1-phenylheptan-1-ol is CCCCC/C(=C/S(=O)c1ccc(C)cc1)C(O)c1ccccc1.
What is the InChIKey of (2Z)-2-[(4-methylphenyl)sulfinylmethylidene]-1-phenylheptan-1-ol?
The InChIKey is HTKQOXKHPVAIFZ-MNDPQUGUSA-N. The full InChI is InChI=1S/C21H26O2S/c1-3-4-6-11-19(21(22)18-9-7-5-8-10-18)16-24(23)20-14-12-17(2)13-15-20/h5,7-10,12-16,21-22H,3-4,6,11H2,1-2H3/b19-16-.
What are the key properties of (2Z)-2-[(4-methylphenyl)sulfinylmethylidene]-1-phenylheptan-1-ol?
(2Z)-2-[(4-methylphenyl)sulfinylmethylidene]-1-phenylheptan-1-ol has a molecular weight of 342.50 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-methylphenyl)sulfinylmethylidene]-1-phenylheptan-1-ol is sourced from PubChem (CID 177426448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).