1-butoxy-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride

C17H25F5O2S — CID 67939452

IUPAC1-butoxy-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride
SMILESCCCCOc1ccc(COSc2ccccc2)cc1.F.F.F.F.F
InChIInChI=1S/C17H20O2S.5FH/c1-2-3-13-18-16-11-9-15(10-12-16)14-19-20-17-7-5-4-6-8-17;;;;;/h4-12H,2-3,13-14H2,1H3;5*1H
InChIKeyXRJBCTWKCMFEBM-UHFFFAOYSA-N
MW388.44 g/mol
LogP5.85
Rot. Bonds8

About 1-butoxy-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride

1-butoxy-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride (PubChem CID 67939452) has the molecular formula C17H25F5O2S and a molecular weight of 388.44 g/mol. Its IUPAC name is 1-butoxy-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride.

Molecular Properties

Compound Name1-butoxy-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride
PubChem CID67939452
Molecular FormulaC17H25F5O2S
Molecular Weight388.44 g/mol
Exact Mass388.15
IUPAC Name1-butoxy-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride
SMILESCCCCOc1ccc(COSc2ccccc2)cc1.F.F.F.F.F
InChIInChI=1S/C17H20O2S.5FH/c1-2-3-13-18-16-11-9-15(10-12-16)14-19-20-17-7-5-4-6-8-17;;;;;/h4-12H,2-3,13-14H2,1H3;5*1H
InChIKeyXRJBCTWKCMFEBM-UHFFFAOYSA-N
XLogP5.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.44
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-butoxy-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethoxy-4-(phenylsulfanyloxymethyl)benzene
CID 19993322
1-butoxy-4-(2-phenylsulfanylethyl)benzene;pentahydrofluoride
CID 67939398
1-methyl-4-(phenylsulfanyloxymethyl)benzene
CID 10014085
1-(4-pentylcyclohexyl)-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride
CID 67939407
1,4-dibutoxybenzene;phenol
CID 174756360
1-phenylmethoxy-4-propoxybenzene
CID 10728874
1-butoxy-4-(2-phenylsulfanylethynyl)benzene
CID 19993335
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
pentoxybenzene;undecane
CID 174778179
1-pentoxy-4-(2-phenylsulfanylethynyl)benzene
CID 19993028
butoxybenzene;1-butoxy-2-phenylmethoxybenzene;1-hexoxy-2-phenylmethoxybenzene;pentoxybenzene;1-pentoxy-2-phenylmethoxybenzene
CID 123962900

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride?
The IUPAC name of 1-butoxy-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride (CID 67939452) is 1-butoxy-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride.
What is the SMILES notation for 1-butoxy-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride?
The canonical SMILES for 1-butoxy-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride is CCCCOc1ccc(COSc2ccccc2)cc1.F.F.F.F.F.
What is the InChIKey of 1-butoxy-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride?
The InChIKey is XRJBCTWKCMFEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2S.5FH/c1-2-3-13-18-16-11-9-15(10-12-16)14-19-20-17-7-5-4-6-8-17;;;;;/h4-12H,2-3,13-14H2,1H3;5*1H.
What are the key properties of 1-butoxy-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride?
1-butoxy-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride has a molecular weight of 388.44 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride is sourced from PubChem (CID 67939452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).