3-piperidin-1-ylheptane-1-thiol

C12H25NS — CID 23362392

IUPAC3-piperidin-1-ylheptane-1-thiol
SMILESCCCCC(CCS)N1CCCCC1
InChIInChI=1S/C12H25NS/c1-2-3-7-12(8-11-14)13-9-5-4-6-10-13/h12,14H,2-11H2,1H3
InChIKeyULJKWZYJPLLTDE-UHFFFAOYSA-N
MW215.41 g/mol
LogP3.35
Rot. Bonds6

About 3-piperidin-1-ylheptane-1-thiol

3-piperidin-1-ylheptane-1-thiol (PubChem CID 23362392) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is 3-piperidin-1-ylheptane-1-thiol.

Molecular Properties

Compound Name3-piperidin-1-ylheptane-1-thiol
PubChem CID23362392
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name3-piperidin-1-ylheptane-1-thiol
SMILESCCCCC(CCS)N1CCCCC1
InChIInChI=1S/C12H25NS/c1-2-3-7-12(8-11-14)13-9-5-4-6-10-13/h12,14H,2-11H2,1H3
InChIKeyULJKWZYJPLLTDE-UHFFFAOYSA-N
XLogP3.35
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.35
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 3-piperidin-1-ylheptane-1-thiol?
The IUPAC name of 3-piperidin-1-ylheptane-1-thiol (CID 23362392) is 3-piperidin-1-ylheptane-1-thiol.
What is the SMILES notation for 3-piperidin-1-ylheptane-1-thiol?
The canonical SMILES for 3-piperidin-1-ylheptane-1-thiol is CCCCC(CCS)N1CCCCC1.
What is the InChIKey of 3-piperidin-1-ylheptane-1-thiol?
The InChIKey is ULJKWZYJPLLTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS/c1-2-3-7-12(8-11-14)13-9-5-4-6-10-13/h12,14H,2-11H2,1H3.
What are the key properties of 3-piperidin-1-ylheptane-1-thiol?
3-piperidin-1-ylheptane-1-thiol has a molecular weight of 215.41 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylheptane-1-thiol is sourced from PubChem (CID 23362392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).