[(2R)-2-ethenyl-6-[(2-methylpropan-2-yl)oxy]hexyl]sulfanylbenzene

C18H28OS — CID 134940152

IUPAC[(2R)-2-ethenyl-6-[(2-methylpropan-2-yl)oxy]hexyl]sulfanylbenzene
SMILESC=C[C@@H](CCCCOC(C)(C)C)CSc1ccccc1
InChIInChI=1S/C18H28OS/c1-5-16(11-9-10-14-19-18(2,3)4)15-20-17-12-7-6-8-13-17/h5-8,12-13,16H,1,9-11,14-15H2,2-4H3/t16-/m0/s1
InChIKeyKFLVBOWCHVJOLJ-INIZCTEOSA-N
MW292.49 g/mol
LogP5.57
Rot. Bonds9

About [(2R)-2-ethenyl-6-[(2-methylpropan-2-yl)oxy]hexyl]sulfanylbenzene

[(2R)-2-ethenyl-6-[(2-methylpropan-2-yl)oxy]hexyl]sulfanylbenzene (PubChem CID 134940152) has the molecular formula C18H28OS and a molecular weight of 292.49 g/mol. Its IUPAC name is [(2R)-2-ethenyl-6-[(2-methylpropan-2-yl)oxy]hexyl]sulfanylbenzene.

Molecular Properties

Compound Name[(2R)-2-ethenyl-6-[(2-methylpropan-2-yl)oxy]hexyl]sulfanylbenzene
PubChem CID134940152
Molecular FormulaC18H28OS
Molecular Weight292.49 g/mol
Exact Mass292.19
IUPAC Name[(2R)-2-ethenyl-6-[(2-methylpropan-2-yl)oxy]hexyl]sulfanylbenzene
SMILESC=C[C@@H](CCCCOC(C)(C)C)CSc1ccccc1
InChIInChI=1S/C18H28OS/c1-5-16(11-9-10-14-19-18(2,3)4)15-20-17-12-7-6-8-13-17/h5-8,12-13,16H,1,9-11,14-15H2,2-4H3/t16-/m0/s1
InChIKeyKFLVBOWCHVJOLJ-INIZCTEOSA-N
XLogP5.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.49
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Butoxy-2-phenylmercaptoethane
CID 271491
4-Methyl-2-(phenylthio)tetrahydro-2H-pyran
CID 361775
2-Methyl-3-phenylsulfanylheptan-2-ol
CID 11160765
2-[(Phenylsulfanyl)methyl]oxane
CID 13757446
(2R,3S)-6-(benzenesulfonyl)-2,3-dimethyloxane
CID 14446823
5-Phenylsulfanyl-1-oxaspiro[5.5]undecane
CID 15456622
[(1-Methoxynonyl)sulfanyl]benzene
CID 9993101
4,4-Dimethyl-2-(phenylthio)tetrahydro-2H-pyran
CID 361777
2,2-Dimethyl-5-(phenylthio)tetrahydrofuran
CID 361780
2-Fluoro-4-methoxy-5,6-dimethyl-3-phenylsulfanyloxane
CID 18729283
1-Fluoro-4-[3-[(2-methylpropan-2-yl)oxy]propylsulfanyl]benzene
CID 88239513
(3S,4S,6S)-2-ethyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxane
CID 174062837

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-ethenyl-6-[(2-methylpropan-2-yl)oxy]hexyl]sulfanylbenzene?
The IUPAC name of [(2R)-2-ethenyl-6-[(2-methylpropan-2-yl)oxy]hexyl]sulfanylbenzene (CID 134940152) is [(2R)-2-ethenyl-6-[(2-methylpropan-2-yl)oxy]hexyl]sulfanylbenzene.
What is the SMILES notation for [(2R)-2-ethenyl-6-[(2-methylpropan-2-yl)oxy]hexyl]sulfanylbenzene?
The canonical SMILES for [(2R)-2-ethenyl-6-[(2-methylpropan-2-yl)oxy]hexyl]sulfanylbenzene is C=C[C@@H](CCCCOC(C)(C)C)CSc1ccccc1.
What is the InChIKey of [(2R)-2-ethenyl-6-[(2-methylpropan-2-yl)oxy]hexyl]sulfanylbenzene?
The InChIKey is KFLVBOWCHVJOLJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28OS/c1-5-16(11-9-10-14-19-18(2,3)4)15-20-17-12-7-6-8-13-17/h5-8,12-13,16H,1,9-11,14-15H2,2-4H3/t16-/m0/s1.
What are the key properties of [(2R)-2-ethenyl-6-[(2-methylpropan-2-yl)oxy]hexyl]sulfanylbenzene?
[(2R)-2-ethenyl-6-[(2-methylpropan-2-yl)oxy]hexyl]sulfanylbenzene has a molecular weight of 292.49 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-ethenyl-6-[(2-methylpropan-2-yl)oxy]hexyl]sulfanylbenzene is sourced from PubChem (CID 134940152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).