3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutane-1-thiol

C6H6F2N2S2 — CID 163531325

IUPAC3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutane-1-thiol
SMILESFC1(F)CC(S)(c2nncs2)C1
InChIInChI=1S/C6H6F2N2S2/c7-6(8)1-5(11,2-6)4-10-9-3-12-4/h3,11H,1-2H2
InChIKeyDTFYRHLSTPOAGY-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.09
Rot. Bonds1

About 3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutane-1-thiol

3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutane-1-thiol (PubChem CID 163531325) has the molecular formula C6H6F2N2S2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutane-1-thiol.

Molecular Properties

Compound Name3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutane-1-thiol
PubChem CID163531325
Molecular FormulaC6H6F2N2S2
Molecular Weight208.26 g/mol
Exact Mass207.99
IUPAC Name3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutane-1-thiol
SMILESFC1(F)CC(S)(c2nncs2)C1
InChIInChI=1S/C6H6F2N2S2/c7-6(8)1-5(11,2-6)4-10-9-3-12-4/h3,11H,1-2H2
InChIKeyDTFYRHLSTPOAGY-UHFFFAOYSA-N
XLogP2.09
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutane-1-thiol?
The IUPAC name of 3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutane-1-thiol (CID 163531325) is 3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutane-1-thiol.
What is the SMILES notation for 3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutane-1-thiol?
The canonical SMILES for 3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutane-1-thiol is FC1(F)CC(S)(c2nncs2)C1.
What is the InChIKey of 3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutane-1-thiol?
The InChIKey is DTFYRHLSTPOAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2S2/c7-6(8)1-5(11,2-6)4-10-9-3-12-4/h3,11H,1-2H2.
What are the key properties of 3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutane-1-thiol?
3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutane-1-thiol has a molecular weight of 208.26 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutane-1-thiol is sourced from PubChem (CID 163531325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).