2,2-dichloro-3,3,3-trifluoropropanethioic S-acid

C3HCl2F3OS — CID 71333565

IUPAC2,2-dichloro-3,3,3-trifluoropropanethioic S-acid
SMILESO=C(S)C(Cl)(Cl)C(F)(F)F
InChIInChI=1S/C3HCl2F3OS/c4-2(5,1(9)10)3(6,7)8/h(H,9,10)
InChIKeyVXLPRIIGCVMDMZ-UHFFFAOYSA-N
MW213.01 g/mol
LogP2.18
Rot. Bonds1

About 2,2-dichloro-3,3,3-trifluoropropanethioic S-acid

2,2-dichloro-3,3,3-trifluoropropanethioic S-acid (PubChem CID 71333565) has the molecular formula C3HCl2F3OS and a molecular weight of 213.01 g/mol. Its IUPAC name is 2,2-dichloro-3,3,3-trifluoropropanethioic S-acid.

Molecular Properties

Compound Name2,2-dichloro-3,3,3-trifluoropropanethioic S-acid
PubChem CID71333565
Molecular FormulaC3HCl2F3OS
Molecular Weight213.01 g/mol
Exact Mass211.91
IUPAC Name2,2-dichloro-3,3,3-trifluoropropanethioic S-acid
SMILESO=C(S)C(Cl)(Cl)C(F)(F)F
InChIInChI=1S/C3HCl2F3OS/c4-2(5,1(9)10)3(6,7)8/h(H,9,10)
InChIKeyVXLPRIIGCVMDMZ-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.01
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-3,3,3-trifluoropropanethioic S-acid?
The IUPAC name of 2,2-dichloro-3,3,3-trifluoropropanethioic S-acid (CID 71333565) is 2,2-dichloro-3,3,3-trifluoropropanethioic S-acid.
What is the SMILES notation for 2,2-dichloro-3,3,3-trifluoropropanethioic S-acid?
The canonical SMILES for 2,2-dichloro-3,3,3-trifluoropropanethioic S-acid is O=C(S)C(Cl)(Cl)C(F)(F)F.
What is the InChIKey of 2,2-dichloro-3,3,3-trifluoropropanethioic S-acid?
The InChIKey is VXLPRIIGCVMDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HCl2F3OS/c4-2(5,1(9)10)3(6,7)8/h(H,9,10).
What are the key properties of 2,2-dichloro-3,3,3-trifluoropropanethioic S-acid?
2,2-dichloro-3,3,3-trifluoropropanethioic S-acid has a molecular weight of 213.01 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-3,3,3-trifluoropropanethioic S-acid is sourced from PubChem (CID 71333565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).