3-methyl-7-piperidin-1-ylheptane-1-thiol

C13H27NS — CID 18965266

IUPAC3-methyl-7-piperidin-1-ylheptane-1-thiol
SMILESCC(CCS)CCCCN1CCCCC1
InChIInChI=1S/C13H27NS/c1-13(8-12-15)7-3-6-11-14-9-4-2-5-10-14/h13,15H,2-12H2,1H3
InChIKeyBEPIIAUGYPWPIC-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.60
Rot. Bonds7

About 3-methyl-7-piperidin-1-ylheptane-1-thiol

3-methyl-7-piperidin-1-ylheptane-1-thiol (PubChem CID 18965266) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is 3-methyl-7-piperidin-1-ylheptane-1-thiol.

Molecular Properties

Compound Name3-methyl-7-piperidin-1-ylheptane-1-thiol
PubChem CID18965266
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name3-methyl-7-piperidin-1-ylheptane-1-thiol
SMILESCC(CCS)CCCCN1CCCCC1
InChIInChI=1S/C13H27NS/c1-13(8-12-15)7-3-6-11-14-9-4-2-5-10-14/h13,15H,2-12H2,1H3
InChIKeyBEPIIAUGYPWPIC-UHFFFAOYSA-N
XLogP3.60
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-methyl-7-piperidin-1-ylheptane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-piperidin-1-ylheptane-1-thiol?
The IUPAC name of 3-methyl-7-piperidin-1-ylheptane-1-thiol (CID 18965266) is 3-methyl-7-piperidin-1-ylheptane-1-thiol.
What is the SMILES notation for 3-methyl-7-piperidin-1-ylheptane-1-thiol?
The canonical SMILES for 3-methyl-7-piperidin-1-ylheptane-1-thiol is CC(CCS)CCCCN1CCCCC1.
What is the InChIKey of 3-methyl-7-piperidin-1-ylheptane-1-thiol?
The InChIKey is BEPIIAUGYPWPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-13(8-12-15)7-3-6-11-14-9-4-2-5-10-14/h13,15H,2-12H2,1H3.
What are the key properties of 3-methyl-7-piperidin-1-ylheptane-1-thiol?
3-methyl-7-piperidin-1-ylheptane-1-thiol has a molecular weight of 229.43 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-piperidin-1-ylheptane-1-thiol is sourced from PubChem (CID 18965266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).