[(E,5R)-5-butylsulfanylhex-1-enyl]benzene

C16H24S — CID 102577338

IUPAC[(E,5R)-5-butylsulfanylhex-1-enyl]benzene
SMILESCCCCS[C@H](C)CC/C=C/c1ccccc1
InChIInChI=1S/C16H24S/c1-3-4-14-17-15(2)10-8-9-13-16-11-6-5-7-12-16/h5-7,9,11-13,15H,3-4,8,10,14H2,1-2H3/b13-9+/t15-/m1/s1
InChIKeyCJHHVBYLHCUCAR-BMQCOBNYSA-N
MW248.44 g/mol
LogP5.40
Rot. Bonds8

About [(E,5R)-5-butylsulfanylhex-1-enyl]benzene

[(E,5R)-5-butylsulfanylhex-1-enyl]benzene (PubChem CID 102577338) has the molecular formula C16H24S and a molecular weight of 248.44 g/mol. Its IUPAC name is [(E,5R)-5-butylsulfanylhex-1-enyl]benzene.

Molecular Properties

Compound Name[(E,5R)-5-butylsulfanylhex-1-enyl]benzene
PubChem CID102577338
Molecular FormulaC16H24S
Molecular Weight248.44 g/mol
Exact Mass248.16
IUPAC Name[(E,5R)-5-butylsulfanylhex-1-enyl]benzene
SMILESCCCCS[C@H](C)CC/C=C/c1ccccc1
InChIInChI=1S/C16H24S/c1-3-4-14-17-15(2)10-8-9-13-16-11-6-5-7-12-16/h5-7,9,11-13,15H,3-4,8,10,14H2,1-2H3/b13-9+/t15-/m1/s1
InChIKeyCJHHVBYLHCUCAR-BMQCOBNYSA-N
XLogP5.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.44
LogP ≤ 55.40
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

[(E)-octadec-1-enyl]benzene
CID 22722345
6-bromododec-1-enylbenzene
CID 158445223
ethane;[(E)-pent-1-enyl]benzene
CID 143265687
hex-1-enylbenzene;prop-1-ene
CID 157442084
(E)-N-chloro-N-methyl-6-phenylhex-5-en-2-amine
CID 14924550
1-phenylheptadec-1-en-6-amine;hydrochloride
CID 173236417
6-chlorododec-1-enylbenzene
CID 150262306
[(3Z)-octa-1,3-dienyl]benzene
CID 154692518
[(E)-5,5-diethoxypent-1-enyl]benzene
CID 21423476
5-(tripropoxymethyl)tridec-1-enylbenzene
CID 152662617
[(E)-3-methylhept-1-enyl]benzene
CID 12949923
triphenyl-[(E)-4-phenylbut-3-enyl]phosphanium
CID 15529550

Frequently Asked Questions

What is the IUPAC name of [(E,5R)-5-butylsulfanylhex-1-enyl]benzene?
The IUPAC name of [(E,5R)-5-butylsulfanylhex-1-enyl]benzene (CID 102577338) is [(E,5R)-5-butylsulfanylhex-1-enyl]benzene.
What is the SMILES notation for [(E,5R)-5-butylsulfanylhex-1-enyl]benzene?
The canonical SMILES for [(E,5R)-5-butylsulfanylhex-1-enyl]benzene is CCCCS[C@H](C)CC/C=C/c1ccccc1.
What is the InChIKey of [(E,5R)-5-butylsulfanylhex-1-enyl]benzene?
The InChIKey is CJHHVBYLHCUCAR-BMQCOBNYSA-N. The full InChI is InChI=1S/C16H24S/c1-3-4-14-17-15(2)10-8-9-13-16-11-6-5-7-12-16/h5-7,9,11-13,15H,3-4,8,10,14H2,1-2H3/b13-9+/t15-/m1/s1.
What are the key properties of [(E,5R)-5-butylsulfanylhex-1-enyl]benzene?
[(E,5R)-5-butylsulfanylhex-1-enyl]benzene has a molecular weight of 248.44 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,5R)-5-butylsulfanylhex-1-enyl]benzene is sourced from PubChem (CID 102577338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).