1-methyl-4-[(R)-oct-1-en-3-ynylsulfinyl]benzene

C15H18OS — CID 57359427

IUPAC1-methyl-4-[(R)-oct-1-en-3-ynylsulfinyl]benzene
SMILESCCCCC#CC=C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H18OS/c1-3-4-5-6-7-8-13-17(16)15-11-9-14(2)10-12-15/h8-13H,3-5H2,1-2H3/t17-/m1/s1
InChIKeyMJNYECDEMNDCGC-QGZVFWFLSA-N
MW246.38 g/mol
LogP3.81
Rot. Bonds4

About 1-methyl-4-[(R)-oct-1-en-3-ynylsulfinyl]benzene

1-methyl-4-[(R)-oct-1-en-3-ynylsulfinyl]benzene (PubChem CID 57359427) has the molecular formula C15H18OS and a molecular weight of 246.38 g/mol. Its IUPAC name is 1-methyl-4-[(R)-oct-1-en-3-ynylsulfinyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(R)-oct-1-en-3-ynylsulfinyl]benzene
PubChem CID57359427
Molecular FormulaC15H18OS
Molecular Weight246.38 g/mol
Exact Mass246.11
IUPAC Name1-methyl-4-[(R)-oct-1-en-3-ynylsulfinyl]benzene
SMILESCCCCC#CC=C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H18OS/c1-3-4-5-6-7-8-13-17(16)15-11-9-14(2)10-12-15/h8-13H,3-5H2,1-2H3/t17-/m1/s1
InChIKeyMJNYECDEMNDCGC-QGZVFWFLSA-N
XLogP3.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-[(R)-(4-methylphenyl)sulfinyl]hept-1-en-3-one
CID 53305982
1-methyl-4-[(R)-[(1E,3Z)-octa-1,3-dienyl]sulfinyl]benzene
CID 11118430
oct-2-ynyl (S)-4-methylbenzenesulfinate
CID 166449595
1-methyl-4-[(R)-octylsulfinyl]benzene
CID 135058529
(6Z)-6-[[(R)-(4-methylphenyl)sulfinyl]methylidene]decan-5-one
CID 53305514
[(4E,6E)-undeca-4,6-dien-2-ynyl] (S)-4-methylbenzenesulfinate
CID 166449544
(Z,3R)-2-methyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfinylhept-1-en-3-ol
CID 102132179
4-dec-3-en-1,5-diynylbenzaldehyde
CID 71419156
1-[(S)-ethenylsulfinyl]-4-methylbenzene
CID 10487263
methyl (2E,7E)-8-(4-methylphenyl)sulfinylocta-2,7-dienoate
CID 102094986
1-[(1Z,3E)-5,5-diethoxypenta-1,3-dienyl]sulfinyl-4-methylbenzene
CID 102091369
[(Z)-hex-1-enyl]sulfinylbenzene
CID 11275798

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(R)-oct-1-en-3-ynylsulfinyl]benzene?
The IUPAC name of 1-methyl-4-[(R)-oct-1-en-3-ynylsulfinyl]benzene (CID 57359427) is 1-methyl-4-[(R)-oct-1-en-3-ynylsulfinyl]benzene.
What is the SMILES notation for 1-methyl-4-[(R)-oct-1-en-3-ynylsulfinyl]benzene?
The canonical SMILES for 1-methyl-4-[(R)-oct-1-en-3-ynylsulfinyl]benzene is CCCCC#CC=C[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(R)-oct-1-en-3-ynylsulfinyl]benzene?
The InChIKey is MJNYECDEMNDCGC-QGZVFWFLSA-N. The full InChI is InChI=1S/C15H18OS/c1-3-4-5-6-7-8-13-17(16)15-11-9-14(2)10-12-15/h8-13H,3-5H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-methyl-4-[(R)-oct-1-en-3-ynylsulfinyl]benzene?
1-methyl-4-[(R)-oct-1-en-3-ynylsulfinyl]benzene has a molecular weight of 246.38 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(R)-oct-1-en-3-ynylsulfinyl]benzene is sourced from PubChem (CID 57359427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).