3-piperidin-1-ylhexane-1-thiol

C11H23NS — CID 23362364

IUPAC3-piperidin-1-ylhexane-1-thiol
SMILESCCCC(CCS)N1CCCCC1
InChIInChI=1S/C11H23NS/c1-2-6-11(7-10-13)12-8-4-3-5-9-12/h11,13H,2-10H2,1H3
InChIKeyKLAWVLSXIXNOFJ-UHFFFAOYSA-N
MW201.38 g/mol
LogP2.96
Rot. Bonds5

About 3-piperidin-1-ylhexane-1-thiol

3-piperidin-1-ylhexane-1-thiol (PubChem CID 23362364) has the molecular formula C11H23NS and a molecular weight of 201.38 g/mol. Its IUPAC name is 3-piperidin-1-ylhexane-1-thiol.

Molecular Properties

Compound Name3-piperidin-1-ylhexane-1-thiol
PubChem CID23362364
Molecular FormulaC11H23NS
Molecular Weight201.38 g/mol
Exact Mass201.16
IUPAC Name3-piperidin-1-ylhexane-1-thiol
SMILESCCCC(CCS)N1CCCCC1
InChIInChI=1S/C11H23NS/c1-2-6-11(7-10-13)12-8-4-3-5-9-12/h11,13H,2-10H2,1H3
InChIKeyKLAWVLSXIXNOFJ-UHFFFAOYSA-N
XLogP2.96
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.38
LogP ≤ 52.96
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-ylhexane-1-thiol?
The IUPAC name of 3-piperidin-1-ylhexane-1-thiol (CID 23362364) is 3-piperidin-1-ylhexane-1-thiol.
What is the SMILES notation for 3-piperidin-1-ylhexane-1-thiol?
The canonical SMILES for 3-piperidin-1-ylhexane-1-thiol is CCCC(CCS)N1CCCCC1.
What is the InChIKey of 3-piperidin-1-ylhexane-1-thiol?
The InChIKey is KLAWVLSXIXNOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NS/c1-2-6-11(7-10-13)12-8-4-3-5-9-12/h11,13H,2-10H2,1H3.
What are the key properties of 3-piperidin-1-ylhexane-1-thiol?
3-piperidin-1-ylhexane-1-thiol has a molecular weight of 201.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylhexane-1-thiol is sourced from PubChem (CID 23362364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).