1-butoxy-4-(2-phenylsulfanylethyl)benzene;pentahydrofluoride

C18H27F5OS — CID 67939398

IUPAC1-butoxy-4-(2-phenylsulfanylethyl)benzene;pentahydrofluoride
SMILESCCCCOc1ccc(CCSc2ccccc2)cc1.F.F.F.F.F
InChIInChI=1S/C18H22OS.5FH/c1-2-3-14-19-17-11-9-16(10-12-17)13-15-20-18-7-5-4-6-8-18;;;;;/h4-12H,2-3,13-15H2,1H3;5*1H
InChIKeyJSALHLTUONGSJJ-UHFFFAOYSA-N
MW386.47 g/mol
LogP5.96
Rot. Bonds8

About 1-butoxy-4-(2-phenylsulfanylethyl)benzene;pentahydrofluoride

1-butoxy-4-(2-phenylsulfanylethyl)benzene;pentahydrofluoride (PubChem CID 67939398) has the molecular formula C18H27F5OS and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-butoxy-4-(2-phenylsulfanylethyl)benzene;pentahydrofluoride.

Molecular Properties

Compound Name1-butoxy-4-(2-phenylsulfanylethyl)benzene;pentahydrofluoride
PubChem CID67939398
Molecular FormulaC18H27F5OS
Molecular Weight386.47 g/mol
Exact Mass386.17
IUPAC Name1-butoxy-4-(2-phenylsulfanylethyl)benzene;pentahydrofluoride
SMILESCCCCOc1ccc(CCSc2ccccc2)cc1.F.F.F.F.F
InChIInChI=1S/C18H22OS.5FH/c1-2-3-14-19-17-11-9-16(10-12-17)13-15-20-18-7-5-4-6-8-18;;;;;/h4-12H,2-3,13-15H2,1H3;5*1H
InChIKeyJSALHLTUONGSJJ-UHFFFAOYSA-N
XLogP5.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.47
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-4-(2-phenylsulfanylethoxy)benzene
CID 79403925
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
1-butoxy-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride
CID 67939452
1-(2-phenylethoxy)-4-propylbenzene
CID 70483798
butane;1-(2-phenylethoxy)-4-propylbenzene
CID 142957775
1-methoxy-4-(2-phenylethylsulfanyl)benzene
CID 15739781
1-ethyl-4-(4-phenylbutoxy)benzene
CID 71034747
1-methoxy-4-[2-(4-phenylphenyl)ethylsulfanyl]benzene
CID 132576482
1-methyl-4-(2-phenylsulfanylethoxy)benzene
CID 21280733
N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804818
1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-(2-phenylsulfanylethyl)benzene;pentahydrofluoride?
The IUPAC name of 1-butoxy-4-(2-phenylsulfanylethyl)benzene;pentahydrofluoride (CID 67939398) is 1-butoxy-4-(2-phenylsulfanylethyl)benzene;pentahydrofluoride.
What is the SMILES notation for 1-butoxy-4-(2-phenylsulfanylethyl)benzene;pentahydrofluoride?
The canonical SMILES for 1-butoxy-4-(2-phenylsulfanylethyl)benzene;pentahydrofluoride is CCCCOc1ccc(CCSc2ccccc2)cc1.F.F.F.F.F.
What is the InChIKey of 1-butoxy-4-(2-phenylsulfanylethyl)benzene;pentahydrofluoride?
The InChIKey is JSALHLTUONGSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22OS.5FH/c1-2-3-14-19-17-11-9-16(10-12-17)13-15-20-18-7-5-4-6-8-18;;;;;/h4-12H,2-3,13-15H2,1H3;5*1H.
What are the key properties of 1-butoxy-4-(2-phenylsulfanylethyl)benzene;pentahydrofluoride?
1-butoxy-4-(2-phenylsulfanylethyl)benzene;pentahydrofluoride has a molecular weight of 386.47 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-(2-phenylsulfanylethyl)benzene;pentahydrofluoride is sourced from PubChem (CID 67939398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).