1-(3,3-difluoropyrrolidin-1-yl)ethanethiol

C6H11F2NS — CID 148757677

IUPAC1-(3,3-difluoropyrrolidin-1-yl)ethanethiol
SMILESCC(S)N1CCC(F)(F)C1
InChIInChI=1S/C6H11F2NS/c1-5(10)9-3-2-6(7,8)4-9/h5,10H,2-4H2,1H3
InChIKeyOFXREHQIEQQFEO-UHFFFAOYSA-N
MW167.22 g/mol
LogP1.60
Rot. Bonds1

About 1-(3,3-difluoropyrrolidin-1-yl)ethanethiol

1-(3,3-difluoropyrrolidin-1-yl)ethanethiol (PubChem CID 148757677) has the molecular formula C6H11F2NS and a molecular weight of 167.22 g/mol. Its IUPAC name is 1-(3,3-difluoropyrrolidin-1-yl)ethanethiol.

Molecular Properties

Compound Name1-(3,3-difluoropyrrolidin-1-yl)ethanethiol
PubChem CID148757677
Molecular FormulaC6H11F2NS
Molecular Weight167.22 g/mol
Exact Mass167.06
IUPAC Name1-(3,3-difluoropyrrolidin-1-yl)ethanethiol
SMILESCC(S)N1CCC(F)(F)C1
InChIInChI=1S/C6H11F2NS/c1-5(10)9-3-2-6(7,8)4-9/h5,10H,2-4H2,1H3
InChIKeyOFXREHQIEQQFEO-UHFFFAOYSA-N
XLogP1.60
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.22
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,3-difluoropyrrolidin-1-yl)ethanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoropyrrolidin-1-yl)ethanethiol?
The IUPAC name of 1-(3,3-difluoropyrrolidin-1-yl)ethanethiol (CID 148757677) is 1-(3,3-difluoropyrrolidin-1-yl)ethanethiol.
What is the SMILES notation for 1-(3,3-difluoropyrrolidin-1-yl)ethanethiol?
The canonical SMILES for 1-(3,3-difluoropyrrolidin-1-yl)ethanethiol is CC(S)N1CCC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluoropyrrolidin-1-yl)ethanethiol?
The InChIKey is OFXREHQIEQQFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NS/c1-5(10)9-3-2-6(7,8)4-9/h5,10H,2-4H2,1H3.
What are the key properties of 1-(3,3-difluoropyrrolidin-1-yl)ethanethiol?
1-(3,3-difluoropyrrolidin-1-yl)ethanethiol has a molecular weight of 167.22 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoropyrrolidin-1-yl)ethanethiol is sourced from PubChem (CID 148757677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).