1-(4,4-difluoropiperidin-1-yl)ethanethiol

C7H13F2NS — CID 149136017

IUPAC1-(4,4-difluoropiperidin-1-yl)ethanethiol
SMILESCC(S)N1CCC(F)(F)CC1
InChIInChI=1S/C7H13F2NS/c1-6(11)10-4-2-7(8,9)3-5-10/h6,11H,2-5H2,1H3
InChIKeyREXOBZXSFNJUIF-UHFFFAOYSA-N
MW181.25 g/mol
LogP1.99
Rot. Bonds1

About 1-(4,4-difluoropiperidin-1-yl)ethanethiol

1-(4,4-difluoropiperidin-1-yl)ethanethiol (PubChem CID 149136017) has the molecular formula C7H13F2NS and a molecular weight of 181.25 g/mol. Its IUPAC name is 1-(4,4-difluoropiperidin-1-yl)ethanethiol.

Molecular Properties

Compound Name1-(4,4-difluoropiperidin-1-yl)ethanethiol
PubChem CID149136017
Molecular FormulaC7H13F2NS
Molecular Weight181.25 g/mol
Exact Mass181.07
IUPAC Name1-(4,4-difluoropiperidin-1-yl)ethanethiol
SMILESCC(S)N1CCC(F)(F)CC1
InChIInChI=1S/C7H13F2NS/c1-6(11)10-4-2-7(8,9)3-5-10/h6,11H,2-5H2,1H3
InChIKeyREXOBZXSFNJUIF-UHFFFAOYSA-N
XLogP1.99
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(4,4-difluoropiperidin-1-yl)ethanethiol?
The IUPAC name of 1-(4,4-difluoropiperidin-1-yl)ethanethiol (CID 149136017) is 1-(4,4-difluoropiperidin-1-yl)ethanethiol.
What is the SMILES notation for 1-(4,4-difluoropiperidin-1-yl)ethanethiol?
The canonical SMILES for 1-(4,4-difluoropiperidin-1-yl)ethanethiol is CC(S)N1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluoropiperidin-1-yl)ethanethiol?
The InChIKey is REXOBZXSFNJUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NS/c1-6(11)10-4-2-7(8,9)3-5-10/h6,11H,2-5H2,1H3.
What are the key properties of 1-(4,4-difluoropiperidin-1-yl)ethanethiol?
1-(4,4-difluoropiperidin-1-yl)ethanethiol has a molecular weight of 181.25 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluoropiperidin-1-yl)ethanethiol is sourced from PubChem (CID 149136017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).