1,1,1-trifluoro-4,4-bis(sulfanyl)butan-2-one

C4H5F3OS2 — CID 22388928

IUPAC1,1,1-trifluoro-4,4-bis(sulfanyl)butan-2-one
SMILESO=C(CC(S)S)C(F)(F)F
InChIInChI=1S/C4H5F3OS2/c5-4(6,7)2(8)1-3(9)10/h3,9-10H,1H2
InChIKeyAVWCQUUGNMHOJM-UHFFFAOYSA-N
MW190.21 g/mol
LogP1.69
Rot. Bonds2

About 1,1,1-trifluoro-4,4-bis(sulfanyl)butan-2-one

1,1,1-trifluoro-4,4-bis(sulfanyl)butan-2-one (PubChem CID 22388928) has the molecular formula C4H5F3OS2 and a molecular weight of 190.21 g/mol. Its IUPAC name is 1,1,1-trifluoro-4,4-bis(sulfanyl)butan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4,4-bis(sulfanyl)butan-2-one
PubChem CID22388928
Molecular FormulaC4H5F3OS2
Molecular Weight190.21 g/mol
Exact Mass189.97
IUPAC Name1,1,1-trifluoro-4,4-bis(sulfanyl)butan-2-one
SMILESO=C(CC(S)S)C(F)(F)F
InChIInChI=1S/C4H5F3OS2/c5-4(6,7)2(8)1-3(9)10/h3,9-10H,1H2
InChIKeyAVWCQUUGNMHOJM-UHFFFAOYSA-N
XLogP1.69
TPSA17.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4,4-bis(sulfanyl)butan-2-one?
The IUPAC name of 1,1,1-trifluoro-4,4-bis(sulfanyl)butan-2-one (CID 22388928) is 1,1,1-trifluoro-4,4-bis(sulfanyl)butan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4,4-bis(sulfanyl)butan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4,4-bis(sulfanyl)butan-2-one is O=C(CC(S)S)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4,4-bis(sulfanyl)butan-2-one?
The InChIKey is AVWCQUUGNMHOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3OS2/c5-4(6,7)2(8)1-3(9)10/h3,9-10H,1H2.
What are the key properties of 1,1,1-trifluoro-4,4-bis(sulfanyl)butan-2-one?
1,1,1-trifluoro-4,4-bis(sulfanyl)butan-2-one has a molecular weight of 190.21 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4,4-bis(sulfanyl)butan-2-one is sourced from PubChem (CID 22388928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).