1-methyl-4-[(R)-[(1E,3Z)-octa-1,3-dienyl]sulfinyl]benzene

C15H20OS — CID 11118430

IUPAC1-methyl-4-[(R)-[(1E,3Z)-octa-1,3-dienyl]sulfinyl]benzene
SMILESCCCC/C=C\C=C\[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H20OS/c1-3-4-5-6-7-8-13-17(16)15-11-9-14(2)10-12-15/h6-13H,3-5H2,1-2H3/b7-6-,13-8+/t17-/m1/s1
InChIKeyBNBAIILPFIRCAP-VRQUWGEJSA-N
MW248.39 g/mol
LogP4.36
Rot. Bonds6

About 1-methyl-4-[(R)-[(1E,3Z)-octa-1,3-dienyl]sulfinyl]benzene

1-methyl-4-[(R)-[(1E,3Z)-octa-1,3-dienyl]sulfinyl]benzene (PubChem CID 11118430) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is 1-methyl-4-[(R)-[(1E,3Z)-octa-1,3-dienyl]sulfinyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(R)-[(1E,3Z)-octa-1,3-dienyl]sulfinyl]benzene
PubChem CID11118430
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Name1-methyl-4-[(R)-[(1E,3Z)-octa-1,3-dienyl]sulfinyl]benzene
SMILESCCCC/C=C\C=C\[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H20OS/c1-3-4-5-6-7-8-13-17(16)15-11-9-14(2)10-12-15/h6-13H,3-5H2,1-2H3/b7-6-,13-8+/t17-/m1/s1
InChIKeyBNBAIILPFIRCAP-VRQUWGEJSA-N
XLogP4.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-hex-1-enyl]sulfinylbenzene
CID 11275798
[(4E,6E)-undeca-4,6-dien-2-ynyl] (S)-4-methylbenzenesulfinate
CID 166449544
(Z)-1-[(R)-(4-methylphenyl)sulfinyl]hept-1-en-3-one
CID 53305982
1-[(1Z,3E)-5,5-diethoxypenta-1,3-dienyl]sulfinyl-4-methylbenzene
CID 102091369
1-methyl-4-[(R)-oct-1-en-3-ynylsulfinyl]benzene
CID 57359427
non-1-enylsulfinylbenzene
CID 71319651
methyl (2E,7E)-8-(4-methylphenyl)sulfinylocta-2,7-dienoate
CID 102094986
1-[(E)-1-bromohex-1-enyl]sulfinyl-4-methylbenzene
CID 177431427
(6Z)-6-[[(R)-(4-methylphenyl)sulfinyl]methylidene]decan-5-one
CID 53305514
tributyl-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]hex-1-enyl]stannane
CID 10577652
formaldehyde;hexane;1,4-xylene
CID 143308406
(Z,2S)-1-[(S)-(4-methylphenyl)sulfinyl]dec-3-en-2-ol
CID 51031826

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(R)-[(1E,3Z)-octa-1,3-dienyl]sulfinyl]benzene?
The IUPAC name of 1-methyl-4-[(R)-[(1E,3Z)-octa-1,3-dienyl]sulfinyl]benzene (CID 11118430) is 1-methyl-4-[(R)-[(1E,3Z)-octa-1,3-dienyl]sulfinyl]benzene.
What is the SMILES notation for 1-methyl-4-[(R)-[(1E,3Z)-octa-1,3-dienyl]sulfinyl]benzene?
The canonical SMILES for 1-methyl-4-[(R)-[(1E,3Z)-octa-1,3-dienyl]sulfinyl]benzene is CCCC/C=C\C=C\[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(R)-[(1E,3Z)-octa-1,3-dienyl]sulfinyl]benzene?
The InChIKey is BNBAIILPFIRCAP-VRQUWGEJSA-N. The full InChI is InChI=1S/C15H20OS/c1-3-4-5-6-7-8-13-17(16)15-11-9-14(2)10-12-15/h6-13H,3-5H2,1-2H3/b7-6-,13-8+/t17-/m1/s1.
What are the key properties of 1-methyl-4-[(R)-[(1E,3Z)-octa-1,3-dienyl]sulfinyl]benzene?
1-methyl-4-[(R)-[(1E,3Z)-octa-1,3-dienyl]sulfinyl]benzene has a molecular weight of 248.39 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(R)-[(1E,3Z)-octa-1,3-dienyl]sulfinyl]benzene is sourced from PubChem (CID 11118430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).