2,2-difluoropropane-1-thiol

C3H6F2S — CID 23297515

IUPAC2,2-difluoropropane-1-thiol
SMILESCC(F)(F)CS
InChIInChI=1S/C3H6F2S/c1-3(4,5)2-6/h6H,2H2,1H3
InChIKeyYABGGQNTQOYTLM-UHFFFAOYSA-N
MW112.14 g/mol
LogP1.57
Rot. Bonds1

About 2,2-difluoropropane-1-thiol

2,2-difluoropropane-1-thiol (PubChem CID 23297515) has the molecular formula C3H6F2S and a molecular weight of 112.14 g/mol. Its IUPAC name is 2,2-difluoropropane-1-thiol.

Molecular Properties

Compound Name2,2-difluoropropane-1-thiol
PubChem CID23297515
Molecular FormulaC3H6F2S
Molecular Weight112.14 g/mol
Exact Mass112.02
IUPAC Name2,2-difluoropropane-1-thiol
SMILESCC(F)(F)CS
InChIInChI=1S/C3H6F2S/c1-3(4,5)2-6/h6H,2H2,1H3
InChIKeyYABGGQNTQOYTLM-UHFFFAOYSA-N
XLogP1.57
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.14
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2,2-difluoropropane-1-thiol?
The IUPAC name of 2,2-difluoropropane-1-thiol (CID 23297515) is 2,2-difluoropropane-1-thiol.
What is the SMILES notation for 2,2-difluoropropane-1-thiol?
The canonical SMILES for 2,2-difluoropropane-1-thiol is CC(F)(F)CS.
What is the InChIKey of 2,2-difluoropropane-1-thiol?
The InChIKey is YABGGQNTQOYTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6F2S/c1-3(4,5)2-6/h6H,2H2,1H3.
What are the key properties of 2,2-difluoropropane-1-thiol?
2,2-difluoropropane-1-thiol has a molecular weight of 112.14 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropane-1-thiol is sourced from PubChem (CID 23297515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).