[(E)-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]sulfanylbenzene

C14H20OS — CID 5365117

IUPAC[(E)-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]sulfanylbenzene
SMILESCC(C)(C)OC/C=C/CSc1ccccc1
InChIInChI=1S/C14H20OS/c1-14(2,3)15-11-7-8-12-16-13-9-5-4-6-10-13/h4-10H,11-12H2,1-3H3/b8-7+
InChIKeySYLSMIRHXJAIMX-BQYQJAHWSA-N
MW236.38 g/mol
LogP4.15
Rot. Bonds5

About [(E)-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]sulfanylbenzene

[(E)-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]sulfanylbenzene (PubChem CID 5365117) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is [(E)-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]sulfanylbenzene.

Molecular Properties

Compound Name[(E)-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]sulfanylbenzene
PubChem CID5365117
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name[(E)-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]sulfanylbenzene
SMILESCC(C)(C)OC/C=C/CSc1ccccc1
InChIInChI=1S/C14H20OS/c1-14(2,3)15-11-7-8-12-16-13-9-5-4-6-10-13/h4-10H,11-12H2,1-3H3/b8-7+
InChIKeySYLSMIRHXJAIMX-BQYQJAHWSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2-Ethoxyethyl)sulfanyl]benzene
CID 271506
Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester
CID 546353
1-(1-Butoxyethylsulfanyl)-4-fluorobenzene
CID 101898093
1-Butoxy-2-phenylmercaptoethane
CID 271491
[(Z)-2-iodo-3-prop-2-enoxyprop-1-enyl]sulfanylbenzene
CID 12176941
2-Prop-2-enoxyprop-2-enylsulfonylbenzene
CID 12808968
alpha-Acetoxyallyl phenyl sulfide
CID 13442280
carbon monoxide;[(Z)-1,4-diethoxy-4-methyl-3-phenylsulfanylpent-2-enylidene]chromium
CID 135077081
[(E)-4-methoxybut-2-enyl]sulfanylbenzene
CID 177930234
[(1-Methoxyethyl)sulfanyl]benzene
CID 13358293
2-(Phenylthio)ethyl vinyl ether
CID 14359038
2,2-Dimethyl-5-(phenylthio)tetrahydrofuran
CID 361780

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]sulfanylbenzene?
The IUPAC name of [(E)-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]sulfanylbenzene (CID 5365117) is [(E)-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]sulfanylbenzene.
What is the SMILES notation for [(E)-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]sulfanylbenzene?
The canonical SMILES for [(E)-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]sulfanylbenzene is CC(C)(C)OC/C=C/CSc1ccccc1.
What is the InChIKey of [(E)-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]sulfanylbenzene?
The InChIKey is SYLSMIRHXJAIMX-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H20OS/c1-14(2,3)15-11-7-8-12-16-13-9-5-4-6-10-13/h4-10H,11-12H2,1-3H3/b8-7+.
What are the key properties of [(E)-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]sulfanylbenzene?
[(E)-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]sulfanylbenzene has a molecular weight of 236.38 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]sulfanylbenzene is sourced from PubChem (CID 5365117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).