O-butyl (3-fluorophenyl)methylsulfanylmethanethioate

C12H15FOS2 — CID 11276931

IUPACO-butyl (3-fluorophenyl)methylsulfanylmethanethioate
SMILESCCCCOC(=S)SCc1cccc(F)c1
InChIInChI=1S/C12H15FOS2/c1-2-3-7-14-12(15)16-9-10-5-4-6-11(13)8-10/h4-6,8H,2-3,7,9H2,1H3
InChIKeyQSDFKGPSQXQEGD-UHFFFAOYSA-N
MW258.38 g/mol
LogP4.16
Rot. Bonds5

About O-butyl (3-fluorophenyl)methylsulfanylmethanethioate

O-butyl (3-fluorophenyl)methylsulfanylmethanethioate (PubChem CID 11276931) has the molecular formula C12H15FOS2 and a molecular weight of 258.38 g/mol. Its IUPAC name is O-butyl (3-fluorophenyl)methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-butyl (3-fluorophenyl)methylsulfanylmethanethioate
PubChem CID11276931
Molecular FormulaC12H15FOS2
Molecular Weight258.38 g/mol
Exact Mass258.05
IUPAC NameO-butyl (3-fluorophenyl)methylsulfanylmethanethioate
SMILESCCCCOC(=S)SCc1cccc(F)c1
InChIInChI=1S/C12H15FOS2/c1-2-3-7-14-12(15)16-9-10-5-4-6-11(13)8-10/h4-6,8H,2-3,7,9H2,1H3
InChIKeyQSDFKGPSQXQEGD-UHFFFAOYSA-N
XLogP4.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-butyl (3-fluorophenyl)methylsulfanylmethanethioate?
The IUPAC name of O-butyl (3-fluorophenyl)methylsulfanylmethanethioate (CID 11276931) is O-butyl (3-fluorophenyl)methylsulfanylmethanethioate.
What is the SMILES notation for O-butyl (3-fluorophenyl)methylsulfanylmethanethioate?
The canonical SMILES for O-butyl (3-fluorophenyl)methylsulfanylmethanethioate is CCCCOC(=S)SCc1cccc(F)c1.
What is the InChIKey of O-butyl (3-fluorophenyl)methylsulfanylmethanethioate?
The InChIKey is QSDFKGPSQXQEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FOS2/c1-2-3-7-14-12(15)16-9-10-5-4-6-11(13)8-10/h4-6,8H,2-3,7,9H2,1H3.
What are the key properties of O-butyl (3-fluorophenyl)methylsulfanylmethanethioate?
O-butyl (3-fluorophenyl)methylsulfanylmethanethioate has a molecular weight of 258.38 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-butyl (3-fluorophenyl)methylsulfanylmethanethioate is sourced from PubChem (CID 11276931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).