4-(2-but-3-enylsulfanylpropan-2-yl)-1-fluoro-2-(2-methylpropoxy)benzene

C17H25FOS — CID 142399334

IUPAC4-(2-but-3-enylsulfanylpropan-2-yl)-1-fluoro-2-(2-methylpropoxy)benzene
SMILESC=CCCSC(C)(C)c1ccc(F)c(OCC(C)C)c1
InChIInChI=1S/C17H25FOS/c1-6-7-10-20-17(4,5)14-8-9-15(18)16(11-14)19-12-13(2)3/h6,8-9,11,13H,1,7,10,12H2,2-5H3
InChIKeyAAVVPIWNFOMPGX-UHFFFAOYSA-N
MW296.45 g/mol
LogP5.40
Rot. Bonds8

About 4-(2-but-3-enylsulfanylpropan-2-yl)-1-fluoro-2-(2-methylpropoxy)benzene

4-(2-but-3-enylsulfanylpropan-2-yl)-1-fluoro-2-(2-methylpropoxy)benzene (PubChem CID 142399334) has the molecular formula C17H25FOS and a molecular weight of 296.45 g/mol. Its IUPAC name is 4-(2-but-3-enylsulfanylpropan-2-yl)-1-fluoro-2-(2-methylpropoxy)benzene.

Molecular Properties

Compound Name4-(2-but-3-enylsulfanylpropan-2-yl)-1-fluoro-2-(2-methylpropoxy)benzene
PubChem CID142399334
Molecular FormulaC17H25FOS
Molecular Weight296.45 g/mol
Exact Mass296.16
IUPAC Name4-(2-but-3-enylsulfanylpropan-2-yl)-1-fluoro-2-(2-methylpropoxy)benzene
SMILESC=CCCSC(C)(C)c1ccc(F)c(OCC(C)C)c1
InChIInChI=1S/C17H25FOS/c1-6-7-10-20-17(4,5)14-8-9-15(18)16(11-14)19-12-13(2)3/h6,8-9,11,13H,1,7,10,12H2,2-5H3
InChIKeyAAVVPIWNFOMPGX-UHFFFAOYSA-N
XLogP5.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.40
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

Benzene, 1-ethoxy-2,3-difluoro-4-(trans-4-propylcyclohexyl)-
CID 19103501
1-Butoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 22184028
Benzene, 1-ethoxy-2,3-difluoro-4-(trans-4-pentylcyclohexyl)-
CID 17884194
2-[4-(Isopropylthio)butoxy]naphthalene
CID 2237929
1-Tert-butyl-4-[3-(isopropylthio)propoxy]benzene
CID 2304711
2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-propan-2-ylbenzene
CID 13305630
2-(2,3-Dimethylphenoxy)ethyl thiocyanate
CID 11020073
Benzene, 1-fluoro-4-((2-(4-((1-methylethyl)thio)phenyl)-2-methylpropoxy)methyl)-2-phenoxy-
CID 3068494
1,1,1-Trifluoro-3-[4-(4-phenylphenoxy)butylsulfanyl]propan-2-one
CID 44343095
1-Ethoxy-4-(4-ethylcyclohexyl)-2,3-difluorobenzene
CID 19103753
1-(4-Ethenylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 20621695
VcH3OdFP
CID 20621743

Frequently Asked Questions

What is the IUPAC name of 4-(2-but-3-enylsulfanylpropan-2-yl)-1-fluoro-2-(2-methylpropoxy)benzene?
The IUPAC name of 4-(2-but-3-enylsulfanylpropan-2-yl)-1-fluoro-2-(2-methylpropoxy)benzene (CID 142399334) is 4-(2-but-3-enylsulfanylpropan-2-yl)-1-fluoro-2-(2-methylpropoxy)benzene.
What is the SMILES notation for 4-(2-but-3-enylsulfanylpropan-2-yl)-1-fluoro-2-(2-methylpropoxy)benzene?
The canonical SMILES for 4-(2-but-3-enylsulfanylpropan-2-yl)-1-fluoro-2-(2-methylpropoxy)benzene is C=CCCSC(C)(C)c1ccc(F)c(OCC(C)C)c1.
What is the InChIKey of 4-(2-but-3-enylsulfanylpropan-2-yl)-1-fluoro-2-(2-methylpropoxy)benzene?
The InChIKey is AAVVPIWNFOMPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FOS/c1-6-7-10-20-17(4,5)14-8-9-15(18)16(11-14)19-12-13(2)3/h6,8-9,11,13H,1,7,10,12H2,2-5H3.
What are the key properties of 4-(2-but-3-enylsulfanylpropan-2-yl)-1-fluoro-2-(2-methylpropoxy)benzene?
4-(2-but-3-enylsulfanylpropan-2-yl)-1-fluoro-2-(2-methylpropoxy)benzene has a molecular weight of 296.45 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-but-3-enylsulfanylpropan-2-yl)-1-fluoro-2-(2-methylpropoxy)benzene is sourced from PubChem (CID 142399334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).