1-fluoroethylsulfanyl(propan-2-ylsulfanyl)methanone

C6H11FOS2 — CID 59745329

IUPAC1-fluoroethylsulfanyl(propan-2-ylsulfanyl)methanone
SMILESCC(C)SC(=O)SC(C)F
InChIInChI=1S/C6H11FOS2/c1-4(2)9-6(8)10-5(3)7/h4-5H,1-3H3
InChIKeyUEHHDNCAKPFQTO-UHFFFAOYSA-N
MW182.28 g/mol
LogP3.30
Rot. Bonds2

About 1-fluoroethylsulfanyl(propan-2-ylsulfanyl)methanone

1-fluoroethylsulfanyl(propan-2-ylsulfanyl)methanone (PubChem CID 59745329) has the molecular formula C6H11FOS2 and a molecular weight of 182.28 g/mol. Its IUPAC name is 1-fluoroethylsulfanyl(propan-2-ylsulfanyl)methanone.

Molecular Properties

Compound Name1-fluoroethylsulfanyl(propan-2-ylsulfanyl)methanone
PubChem CID59745329
Molecular FormulaC6H11FOS2
Molecular Weight182.28 g/mol
Exact Mass182.02
IUPAC Name1-fluoroethylsulfanyl(propan-2-ylsulfanyl)methanone
SMILESCC(C)SC(=O)SC(C)F
InChIInChI=1S/C6H11FOS2/c1-4(2)9-6(8)10-5(3)7/h4-5H,1-3H3
InChIKeyUEHHDNCAKPFQTO-UHFFFAOYSA-N
XLogP3.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.28
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoroethylsulfanyl(propan-2-ylsulfanyl)methanone?
The IUPAC name of 1-fluoroethylsulfanyl(propan-2-ylsulfanyl)methanone (CID 59745329) is 1-fluoroethylsulfanyl(propan-2-ylsulfanyl)methanone.
What is the SMILES notation for 1-fluoroethylsulfanyl(propan-2-ylsulfanyl)methanone?
The canonical SMILES for 1-fluoroethylsulfanyl(propan-2-ylsulfanyl)methanone is CC(C)SC(=O)SC(C)F.
What is the InChIKey of 1-fluoroethylsulfanyl(propan-2-ylsulfanyl)methanone?
The InChIKey is UEHHDNCAKPFQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11FOS2/c1-4(2)9-6(8)10-5(3)7/h4-5H,1-3H3.
What are the key properties of 1-fluoroethylsulfanyl(propan-2-ylsulfanyl)methanone?
1-fluoroethylsulfanyl(propan-2-ylsulfanyl)methanone has a molecular weight of 182.28 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoroethylsulfanyl(propan-2-ylsulfanyl)methanone is sourced from PubChem (CID 59745329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).