1-(4,4-difluoropiperidin-1-yl)pentane-3-thiol

C10H18F2NS- — CID 123903986

IUPAC1-(4,4-difluoropiperidin-1-yl)pentane-3-thiol
SMILESC[CH-]C(S)CCN1CCC(F)(F)CC1
InChIInChI=1S/C10H18F2NS/c1-2-9(14)3-6-13-7-4-10(11,12)5-8-13/h2,9,14H,3-8H2,1H3/q-1
InChIKeyVLAQANQUXIZYPS-UHFFFAOYSA-N
MW222.32 g/mol
LogP2.63
Rot. Bonds4

About 1-(4,4-difluoropiperidin-1-yl)pentane-3-thiol

1-(4,4-difluoropiperidin-1-yl)pentane-3-thiol (PubChem CID 123903986) has the molecular formula C10H18F2NS- and a molecular weight of 222.32 g/mol. Its IUPAC name is 1-(4,4-difluoropiperidin-1-yl)pentane-3-thiol.

Molecular Properties

Compound Name1-(4,4-difluoropiperidin-1-yl)pentane-3-thiol
PubChem CID123903986
Molecular FormulaC10H18F2NS-
Molecular Weight222.32 g/mol
Exact Mass222.11
IUPAC Name1-(4,4-difluoropiperidin-1-yl)pentane-3-thiol
SMILESC[CH-]C(S)CCN1CCC(F)(F)CC1
InChIInChI=1S/C10H18F2NS/c1-2-9(14)3-6-13-7-4-10(11,12)5-8-13/h2,9,14H,3-8H2,1H3/q-1
InChIKeyVLAQANQUXIZYPS-UHFFFAOYSA-N
XLogP2.63
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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)pentane-3-thiol?
The IUPAC name of 1-(4,4-difluoropiperidin-1-yl)pentane-3-thiol (CID 123903986) is 1-(4,4-difluoropiperidin-1-yl)pentane-3-thiol.
What is the SMILES notation for 1-(4,4-difluoropiperidin-1-yl)pentane-3-thiol?
The canonical SMILES for 1-(4,4-difluoropiperidin-1-yl)pentane-3-thiol is C[CH-]C(S)CCN1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluoropiperidin-1-yl)pentane-3-thiol?
The InChIKey is VLAQANQUXIZYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2NS/c1-2-9(14)3-6-13-7-4-10(11,12)5-8-13/h2,9,14H,3-8H2,1H3/q-1.
What are the key properties of 1-(4,4-difluoropiperidin-1-yl)pentane-3-thiol?
1-(4,4-difluoropiperidin-1-yl)pentane-3-thiol has a molecular weight of 222.32 g/mol, XLogP of 2.63, 4 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)pentane-3-thiol is sourced from PubChem (CID 123903986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).