2-[(1E,3E)-4-(2-fluoro-4-methylphenyl)buta-1,3-dienyl]-5-propan-2-ylsulfanyloxane

C19H25FOS — CID 142875620

IUPAC2-[(1E,3E)-4-(2-fluoro-4-methylphenyl)buta-1,3-dienyl]-5-propan-2-ylsulfanyloxane
SMILESCc1ccc(/C=C/C=C/C2CCC(SC(C)C)CO2)c(F)c1
InChIInChI=1S/C19H25FOS/c1-14(2)22-18-11-10-17(21-13-18)7-5-4-6-16-9-8-15(3)12-19(16)20/h4-9,12,14,17-18H,10-11,13H2,1-3H3/b6-4+,7-5+
InChIKeyFWRHCESYGUMKIB-YDFGWWAZSA-N
MW320.47 g/mol
LogP5.39
Rot. Bonds5

About 2-[(1E,3E)-4-(2-fluoro-4-methylphenyl)buta-1,3-dienyl]-5-propan-2-ylsulfanyloxane

2-[(1E,3E)-4-(2-fluoro-4-methylphenyl)buta-1,3-dienyl]-5-propan-2-ylsulfanyloxane (PubChem CID 142875620) has the molecular formula C19H25FOS and a molecular weight of 320.47 g/mol. Its IUPAC name is 2-[(1E,3E)-4-(2-fluoro-4-methylphenyl)buta-1,3-dienyl]-5-propan-2-ylsulfanyloxane.

Molecular Properties

Compound Name2-[(1E,3E)-4-(2-fluoro-4-methylphenyl)buta-1,3-dienyl]-5-propan-2-ylsulfanyloxane
PubChem CID142875620
Molecular FormulaC19H25FOS
Molecular Weight320.47 g/mol
Exact Mass320.16
IUPAC Name2-[(1E,3E)-4-(2-fluoro-4-methylphenyl)buta-1,3-dienyl]-5-propan-2-ylsulfanyloxane
SMILESCc1ccc(/C=C/C=C/C2CCC(SC(C)C)CO2)c(F)c1
InChIInChI=1S/C19H25FOS/c1-14(2)22-18-11-10-17(21-13-18)7-5-4-6-16-9-8-15(3)12-19(16)20/h4-9,12,14,17-18H,10-11,13H2,1-3H3/b6-4+,7-5+
InChIKeyFWRHCESYGUMKIB-YDFGWWAZSA-N
XLogP5.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-2-[(E)-2-phenylethenyl]-1,3-oxathiane
CID 10889861
4-fluoro-2-[(E)-2-(4-methylphenyl)ethenyl]oxane
CID 155927002
2-(4-Fluorophenyl)-1,3-oxathiane
CID 15722047
2-(2-Fluorophenyl)-1,3-oxathiane
CID 15722051
2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-oxathiane
CID 20692873
5-methylsulfanyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxane
CID 20693008
2-[2-(2,4-Difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-oxathiane
CID 73696999
5-Methylsulfanyl-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]oxane
CID 73697093
2-[(E)-2-[4-(4-butylsulfanylcyclohexyl)-3-fluoro-2-(trifluoromethyl)phenyl]ethenyl]-5-methyloxane
CID 89869286
(2R,3S,4S)-4-fluoro-3-[(4-methylphenyl)methoxy]-2-[(4-methylphenyl)methoxymethyl]thiolane
CID 89975762
4-[4-(3-fluoro-1-methoxypropyl)phenyl]-3,6-dihydro-2H-thiopyran
CID 129313581
4-fluoro-4-methyl-2-[(E)-2-phenylethenyl]oxane
CID 141732606

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-4-(2-fluoro-4-methylphenyl)buta-1,3-dienyl]-5-propan-2-ylsulfanyloxane?
The IUPAC name of 2-[(1E,3E)-4-(2-fluoro-4-methylphenyl)buta-1,3-dienyl]-5-propan-2-ylsulfanyloxane (CID 142875620) is 2-[(1E,3E)-4-(2-fluoro-4-methylphenyl)buta-1,3-dienyl]-5-propan-2-ylsulfanyloxane.
What is the SMILES notation for 2-[(1E,3E)-4-(2-fluoro-4-methylphenyl)buta-1,3-dienyl]-5-propan-2-ylsulfanyloxane?
The canonical SMILES for 2-[(1E,3E)-4-(2-fluoro-4-methylphenyl)buta-1,3-dienyl]-5-propan-2-ylsulfanyloxane is Cc1ccc(/C=C/C=C/C2CCC(SC(C)C)CO2)c(F)c1.
What is the InChIKey of 2-[(1E,3E)-4-(2-fluoro-4-methylphenyl)buta-1,3-dienyl]-5-propan-2-ylsulfanyloxane?
The InChIKey is FWRHCESYGUMKIB-YDFGWWAZSA-N. The full InChI is InChI=1S/C19H25FOS/c1-14(2)22-18-11-10-17(21-13-18)7-5-4-6-16-9-8-15(3)12-19(16)20/h4-9,12,14,17-18H,10-11,13H2,1-3H3/b6-4+,7-5+.
What are the key properties of 2-[(1E,3E)-4-(2-fluoro-4-methylphenyl)buta-1,3-dienyl]-5-propan-2-ylsulfanyloxane?
2-[(1E,3E)-4-(2-fluoro-4-methylphenyl)buta-1,3-dienyl]-5-propan-2-ylsulfanyloxane has a molecular weight of 320.47 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-4-(2-fluoro-4-methylphenyl)buta-1,3-dienyl]-5-propan-2-ylsulfanyloxane is sourced from PubChem (CID 142875620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).