2-(3,3-difluoro-4-methylpiperidin-1-yl)ethanethiol

C8H15F2NS — CID 176562678

IUPAC2-(3,3-difluoro-4-methylpiperidin-1-yl)ethanethiol
SMILESCC1CCN(CCS)CC1(F)F
InChIInChI=1S/C8H15F2NS/c1-7-2-3-11(4-5-12)6-8(7,9)10/h7,12H,2-6H2,1H3
InChIKeyVXWHAVZKTMGZKM-UHFFFAOYSA-N
MW195.28 g/mol
LogP1.89
Rot. Bonds2

About 2-(3,3-difluoro-4-methylpiperidin-1-yl)ethanethiol

2-(3,3-difluoro-4-methylpiperidin-1-yl)ethanethiol (PubChem CID 176562678) has the molecular formula C8H15F2NS and a molecular weight of 195.28 g/mol. Its IUPAC name is 2-(3,3-difluoro-4-methylpiperidin-1-yl)ethanethiol.

Molecular Properties

Compound Name2-(3,3-difluoro-4-methylpiperidin-1-yl)ethanethiol
PubChem CID176562678
Molecular FormulaC8H15F2NS
Molecular Weight195.28 g/mol
Exact Mass195.09
IUPAC Name2-(3,3-difluoro-4-methylpiperidin-1-yl)ethanethiol
SMILESCC1CCN(CCS)CC1(F)F
InChIInChI=1S/C8H15F2NS/c1-7-2-3-11(4-5-12)6-8(7,9)10/h7,12H,2-6H2,1H3
InChIKeyVXWHAVZKTMGZKM-UHFFFAOYSA-N
XLogP1.89
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3,3-difluoro-4-methylpiperidin-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 2-(3,3-difluoro-4-methylpiperidin-1-yl)ethanethiol?
The IUPAC name of 2-(3,3-difluoro-4-methylpiperidin-1-yl)ethanethiol (CID 176562678) is 2-(3,3-difluoro-4-methylpiperidin-1-yl)ethanethiol.
What is the SMILES notation for 2-(3,3-difluoro-4-methylpiperidin-1-yl)ethanethiol?
The canonical SMILES for 2-(3,3-difluoro-4-methylpiperidin-1-yl)ethanethiol is CC1CCN(CCS)CC1(F)F.
What is the InChIKey of 2-(3,3-difluoro-4-methylpiperidin-1-yl)ethanethiol?
The InChIKey is VXWHAVZKTMGZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NS/c1-7-2-3-11(4-5-12)6-8(7,9)10/h7,12H,2-6H2,1H3.
What are the key properties of 2-(3,3-difluoro-4-methylpiperidin-1-yl)ethanethiol?
2-(3,3-difluoro-4-methylpiperidin-1-yl)ethanethiol has a molecular weight of 195.28 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoro-4-methylpiperidin-1-yl)ethanethiol is sourced from PubChem (CID 176562678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).