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

C6H11F2NS — CID 116991227

IUPAC(4,4-difluoropiperidin-1-yl)methanethiol
SMILESFC1(F)CCN(CS)CC1
InChIInChI=1S/C6H11F2NS/c7-6(8)1-3-9(5-10)4-2-6/h10H,1-5H2
InChIKeyLBKCKJFWLNYFTP-UHFFFAOYSA-N
MW167.22 g/mol
LogP1.60
Rot. Bonds1

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

(4,4-difluoropiperidin-1-yl)methanethiol (PubChem CID 116991227) has the molecular formula C6H11F2NS and a molecular weight of 167.22 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)methanethiol.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)methanethiol
PubChem CID116991227
Molecular FormulaC6H11F2NS
Molecular Weight167.22 g/mol
Exact Mass167.06
IUPAC Name(4,4-difluoropiperidin-1-yl)methanethiol
SMILESFC1(F)CCN(CS)CC1
InChIInChI=1S/C6H11F2NS/c7-6(8)1-3-9(5-10)4-2-6/h10H,1-5H2
InChIKeyLBKCKJFWLNYFTP-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'}

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)methanethiol?
The IUPAC name of (4,4-difluoropiperidin-1-yl)methanethiol (CID 116991227) is (4,4-difluoropiperidin-1-yl)methanethiol.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)methanethiol?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)methanethiol is FC1(F)CCN(CS)CC1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)methanethiol?
The InChIKey is LBKCKJFWLNYFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NS/c7-6(8)1-3-9(5-10)4-2-6/h10H,1-5H2.
What are the key properties of (4,4-difluoropiperidin-1-yl)methanethiol?
(4,4-difluoropiperidin-1-yl)methanethiol 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 (4,4-difluoropiperidin-1-yl)methanethiol is sourced from PubChem (CID 116991227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).