(3-fluorophenyl)methyl-dimethylsulfanium

C9H12FS+ — CID 139727514

IUPAC(3-fluorophenyl)methyl-dimethylsulfanium
SMILESC[S+](C)Cc1cccc(F)c1
InChIInChI=1S/C9H12FS/c1-11(2)7-8-4-3-5-9(10)6-8/h3-6H,7H2,1-2H3/q+1
InChIKeyMKRKRBWOVPHBBS-UHFFFAOYSA-N
MW171.26 g/mol
LogP2.20
Rot. Bonds2

About (3-fluorophenyl)methyl-dimethylsulfanium

(3-fluorophenyl)methyl-dimethylsulfanium (PubChem CID 139727514) has the molecular formula C9H12FS+ and a molecular weight of 171.26 g/mol. Its IUPAC name is (3-fluorophenyl)methyl-dimethylsulfanium.

Molecular Properties

Compound Name(3-fluorophenyl)methyl-dimethylsulfanium
PubChem CID139727514
Molecular FormulaC9H12FS+
Molecular Weight171.26 g/mol
Exact Mass171.06
IUPAC Name(3-fluorophenyl)methyl-dimethylsulfanium
SMILESC[S+](C)Cc1cccc(F)c1
InChIInChI=1S/C9H12FS/c1-11(2)7-8-4-3-5-9(10)6-8/h3-6H,7H2,1-2H3/q+1
InChIKeyMKRKRBWOVPHBBS-UHFFFAOYSA-N
XLogP2.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-3-fluorobenzene;ethane
CID 90998374
(3-fluorophenyl)methanolate
CID 101198036
azane;1-(2,2-dimethylpropyl)-3-fluorobenzene
CID 174720332
ethane;1-fluoro-3-(2-methylpropyl)benzene
CID 142079473
1-(3-fluorophenyl)-N-methylmethanamine;methane
CID 144941396
1-(3-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 60798491
1-(2-ethyl-3-methylbutyl)-3-fluorobenzene
CID 139973435
1-[(aminodiazenyl)methyl]-3-fluorobenzene
CID 123306710
(3-fluorophenyl)methylphosphonic acid
CID 14926087
magnesium;1-ethyl-3-fluorobenzene;bromide
CID 24722724
1-fluoro-3-[(2S)-2-methylbutyl]benzene
CID 125477231
acetylene;1-butyl-3-fluorobenzene
CID 142913636

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl-dimethylsulfanium?
The IUPAC name of (3-fluorophenyl)methyl-dimethylsulfanium (CID 139727514) is (3-fluorophenyl)methyl-dimethylsulfanium.
What is the SMILES notation for (3-fluorophenyl)methyl-dimethylsulfanium?
The canonical SMILES for (3-fluorophenyl)methyl-dimethylsulfanium is C[S+](C)Cc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)methyl-dimethylsulfanium?
The InChIKey is MKRKRBWOVPHBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FS/c1-11(2)7-8-4-3-5-9(10)6-8/h3-6H,7H2,1-2H3/q+1.
What are the key properties of (3-fluorophenyl)methyl-dimethylsulfanium?
(3-fluorophenyl)methyl-dimethylsulfanium has a molecular weight of 171.26 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl-dimethylsulfanium is sourced from PubChem (CID 139727514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).