1-[(E)-1-bromohex-1-enyl]sulfinyl-4-methylbenzene

C13H17BrOS — CID 177431427

IUPAC1-[(E)-1-bromohex-1-enyl]sulfinyl-4-methylbenzene
SMILESCCCC/C=C(/Br)S(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17BrOS/c1-3-4-5-6-13(14)16(15)12-9-7-11(2)8-10-12/h6-10H,3-5H2,1-2H3/b13-6-
InChIKeyKNWNAXSANPKHIF-MLPAPPSSSA-N
MW301.25 g/mol
LogP4.53
Rot. Bonds5

About 1-[(E)-1-bromohex-1-enyl]sulfinyl-4-methylbenzene

1-[(E)-1-bromohex-1-enyl]sulfinyl-4-methylbenzene (PubChem CID 177431427) has the molecular formula C13H17BrOS and a molecular weight of 301.25 g/mol. Its IUPAC name is 1-[(E)-1-bromohex-1-enyl]sulfinyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(E)-1-bromohex-1-enyl]sulfinyl-4-methylbenzene
PubChem CID177431427
Molecular FormulaC13H17BrOS
Molecular Weight301.25 g/mol
Exact Mass300.02
IUPAC Name1-[(E)-1-bromohex-1-enyl]sulfinyl-4-methylbenzene
SMILESCCCC/C=C(/Br)S(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17BrOS/c1-3-4-5-6-13(14)16(15)12-9-7-11(2)8-10-12/h6-10H,3-5H2,1-2H3/b13-6-
InChIKeyKNWNAXSANPKHIF-MLPAPPSSSA-N
XLogP4.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tributyl-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]hex-1-enyl]stannane
CID 10577652
[(Z)-1-(4-methylphenyl)sulfinylhept-1-enyl]-triphenylstannane
CID 177405788
(Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol
CID 101210456
1-[(S)-[(Z)-1-fluoropent-1-enyl]sulfinyl]-4-methylbenzene
CID 10561226
1-[(S)-[(E)-1-fluoropent-1-enyl]sulfinyl]-4-methylbenzene
CID 10585341
(E)-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]dec-3-en-2-one
CID 51031978
[(E,3S)-4-[(S)-(4-methylphenyl)sulfinyl]non-4-en-3-yl] 2,2,2-trichloroethanimidate
CID 154723300
1-[(S)-[(E)-1-iodo-2-methylhex-1-enyl]sulfinyl]-4-methylbenzene
CID 10713647
1-methyl-4-[(R)-[(1E,3Z)-octa-1,3-dienyl]sulfinyl]benzene
CID 11118430
(Z,5S,8R)-8-ethyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol
CID 102376299
(5R,6E,8E)-7-(4-methylphenyl)sulfinyldodeca-6,8-dien-5-ol
CID 102091567
tert-butyl-dimethyl-[(E)-4-[(S)-(4-methylphenyl)sulfinyl]-4-tributylstannylbut-3-enoxy]silane
CID 25139411

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-bromohex-1-enyl]sulfinyl-4-methylbenzene?
The IUPAC name of 1-[(E)-1-bromohex-1-enyl]sulfinyl-4-methylbenzene (CID 177431427) is 1-[(E)-1-bromohex-1-enyl]sulfinyl-4-methylbenzene.
What is the SMILES notation for 1-[(E)-1-bromohex-1-enyl]sulfinyl-4-methylbenzene?
The canonical SMILES for 1-[(E)-1-bromohex-1-enyl]sulfinyl-4-methylbenzene is CCCC/C=C(/Br)S(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(E)-1-bromohex-1-enyl]sulfinyl-4-methylbenzene?
The InChIKey is KNWNAXSANPKHIF-MLPAPPSSSA-N. The full InChI is InChI=1S/C13H17BrOS/c1-3-4-5-6-13(14)16(15)12-9-7-11(2)8-10-12/h6-10H,3-5H2,1-2H3/b13-6-.
What are the key properties of 1-[(E)-1-bromohex-1-enyl]sulfinyl-4-methylbenzene?
1-[(E)-1-bromohex-1-enyl]sulfinyl-4-methylbenzene has a molecular weight of 301.25 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-bromohex-1-enyl]sulfinyl-4-methylbenzene is sourced from PubChem (CID 177431427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).