1-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylpropan-2-one

C6H8ClF3OS — CID 14812087

IUPAC1-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylpropan-2-one
SMILESCC(=O)CSC(CCl)C(F)(F)F
InChIInChI=1S/C6H8ClF3OS/c1-4(11)3-12-5(2-7)6(8,9)10/h5H,2-3H2,1H3
InChIKeyFVUYOSSGYPVPFS-UHFFFAOYSA-N
MW220.64 g/mol
LogP2.48
Rot. Bonds4

About 1-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylpropan-2-one

1-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylpropan-2-one (PubChem CID 14812087) has the molecular formula C6H8ClF3OS and a molecular weight of 220.64 g/mol. Its IUPAC name is 1-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylpropan-2-one
PubChem CID14812087
Molecular FormulaC6H8ClF3OS
Molecular Weight220.64 g/mol
Exact Mass219.99
IUPAC Name1-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylpropan-2-one
SMILESCC(=O)CSC(CCl)C(F)(F)F
InChIInChI=1S/C6H8ClF3OS/c1-4(11)3-12-5(2-7)6(8,9)10/h5H,2-3H2,1H3
InChIKeyFVUYOSSGYPVPFS-UHFFFAOYSA-N
XLogP2.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.64
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylpropan-2-one?
The IUPAC name of 1-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylpropan-2-one (CID 14812087) is 1-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylpropan-2-one?
The canonical SMILES for 1-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylpropan-2-one is CC(=O)CSC(CCl)C(F)(F)F.
What is the InChIKey of 1-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylpropan-2-one?
The InChIKey is FVUYOSSGYPVPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClF3OS/c1-4(11)3-12-5(2-7)6(8,9)10/h5H,2-3H2,1H3.
What are the key properties of 1-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylpropan-2-one?
1-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylpropan-2-one has a molecular weight of 220.64 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1,1,1-trifluoropropan-2-yl)sulfanylpropan-2-one is sourced from PubChem (CID 14812087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).