O-(2-methylpropyl) (3-fluorophenyl)methylsulfanylmethanethioate

C12H15FOS2 — CID 18511871

IUPACO-(2-methylpropyl) (3-fluorophenyl)methylsulfanylmethanethioate
SMILESCC(C)COC(=S)SCc1cccc(F)c1
InChIInChI=1S/C12H15FOS2/c1-9(2)7-14-12(15)16-8-10-4-3-5-11(13)6-10/h3-6,9H,7-8H2,1-2H3
InChIKeyZJKWDNVOTQQGSO-UHFFFAOYSA-N
MW258.38 g/mol
LogP4.02
Rot. Bonds4

About O-(2-methylpropyl) (3-fluorophenyl)methylsulfanylmethanethioate

O-(2-methylpropyl) (3-fluorophenyl)methylsulfanylmethanethioate (PubChem CID 18511871) has the molecular formula C12H15FOS2 and a molecular weight of 258.38 g/mol. Its IUPAC name is O-(2-methylpropyl) (3-fluorophenyl)methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(2-methylpropyl) (3-fluorophenyl)methylsulfanylmethanethioate
PubChem CID18511871
Molecular FormulaC12H15FOS2
Molecular Weight258.38 g/mol
Exact Mass258.05
IUPAC NameO-(2-methylpropyl) (3-fluorophenyl)methylsulfanylmethanethioate
SMILESCC(C)COC(=S)SCc1cccc(F)c1
InChIInChI=1S/C12H15FOS2/c1-9(2)7-14-12(15)16-8-10-4-3-5-11(13)6-10/h3-6,9H,7-8H2,1-2H3
InChIKeyZJKWDNVOTQQGSO-UHFFFAOYSA-N
XLogP4.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(2-methylpropyl) (3-fluorophenyl)methylsulfanylmethanethioate?
The IUPAC name of O-(2-methylpropyl) (3-fluorophenyl)methylsulfanylmethanethioate (CID 18511871) is O-(2-methylpropyl) (3-fluorophenyl)methylsulfanylmethanethioate.
What is the SMILES notation for O-(2-methylpropyl) (3-fluorophenyl)methylsulfanylmethanethioate?
The canonical SMILES for O-(2-methylpropyl) (3-fluorophenyl)methylsulfanylmethanethioate is CC(C)COC(=S)SCc1cccc(F)c1.
What is the InChIKey of O-(2-methylpropyl) (3-fluorophenyl)methylsulfanylmethanethioate?
The InChIKey is ZJKWDNVOTQQGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FOS2/c1-9(2)7-14-12(15)16-8-10-4-3-5-11(13)6-10/h3-6,9H,7-8H2,1-2H3.
What are the key properties of O-(2-methylpropyl) (3-fluorophenyl)methylsulfanylmethanethioate?
O-(2-methylpropyl) (3-fluorophenyl)methylsulfanylmethanethioate has a molecular weight of 258.38 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-methylpropyl) (3-fluorophenyl)methylsulfanylmethanethioate is sourced from PubChem (CID 18511871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).