5-[4-(2-sulfanylethyl)piperidin-1-yl]pentane-1-thiol

C12H25NS2 — CID 139775107

IUPAC5-[4-(2-sulfanylethyl)piperidin-1-yl]pentane-1-thiol
SMILESSCCCCCN1CCC(CCS)CC1
InChIInChI=1S/C12H25NS2/c14-10-3-1-2-7-13-8-4-12(5-9-13)6-11-15/h12,14-15H,1-11H2
InChIKeyVZQGHOBWGDERTA-UHFFFAOYSA-N
MW247.47 g/mol
LogP3.12
Rot. Bonds7

About 5-[4-(2-sulfanylethyl)piperidin-1-yl]pentane-1-thiol

5-[4-(2-sulfanylethyl)piperidin-1-yl]pentane-1-thiol (PubChem CID 139775107) has the molecular formula C12H25NS2 and a molecular weight of 247.47 g/mol. Its IUPAC name is 5-[4-(2-sulfanylethyl)piperidin-1-yl]pentane-1-thiol.

Molecular Properties

Compound Name5-[4-(2-sulfanylethyl)piperidin-1-yl]pentane-1-thiol
PubChem CID139775107
Molecular FormulaC12H25NS2
Molecular Weight247.47 g/mol
Exact Mass247.14
IUPAC Name5-[4-(2-sulfanylethyl)piperidin-1-yl]pentane-1-thiol
SMILESSCCCCCN1CCC(CCS)CC1
InChIInChI=1S/C12H25NS2/c14-10-3-1-2-7-13-8-4-12(5-9-13)6-11-15/h12,14-15H,1-11H2
InChIKeyVZQGHOBWGDERTA-UHFFFAOYSA-N
XLogP3.12
TPSA3.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-propan-2-ylpiperidin-1-yl)pentane-1-thiol
CID 103504387
4-butyl-1-octylpiperidine
CID 171570418
7-(4-methylpiperazin-1-yl)heptane-1-thiol
CID 144712055
2-[1-(5-sulfanylpentyl)piperidin-4-yl]oxyethanol
CID 82693649
4-butyl-1-heptylpiperidine;formonitrile
CID 175849547
6-(3-methoxypyrrolidin-1-yl)hexane-1-thiol
CID 103541634
1-methyl-4-[2-(1-pentadecylpiperidin-4-yl)ethyl]piperidine;hydrochloride
CID 45263278
1-(6-cyclobutylhexyl)azetidine
CID 139396339
4-(4-octylpiperidin-1-yl)butan-1-ol
CID 71395098
4-(2-methoxyethyl)-1-octylpiperidine
CID 134254922
4-(4-nonylpiperidin-1-yl)butan-1-ol
CID 71395100
2-[(3R)-1-methylpyrrolidin-3-yl]ethanethiol
CID 59948989

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-sulfanylethyl)piperidin-1-yl]pentane-1-thiol?
The IUPAC name of 5-[4-(2-sulfanylethyl)piperidin-1-yl]pentane-1-thiol (CID 139775107) is 5-[4-(2-sulfanylethyl)piperidin-1-yl]pentane-1-thiol.
What is the SMILES notation for 5-[4-(2-sulfanylethyl)piperidin-1-yl]pentane-1-thiol?
The canonical SMILES for 5-[4-(2-sulfanylethyl)piperidin-1-yl]pentane-1-thiol is SCCCCCN1CCC(CCS)CC1.
What is the InChIKey of 5-[4-(2-sulfanylethyl)piperidin-1-yl]pentane-1-thiol?
The InChIKey is VZQGHOBWGDERTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS2/c14-10-3-1-2-7-13-8-4-12(5-9-13)6-11-15/h12,14-15H,1-11H2.
What are the key properties of 5-[4-(2-sulfanylethyl)piperidin-1-yl]pentane-1-thiol?
5-[4-(2-sulfanylethyl)piperidin-1-yl]pentane-1-thiol has a molecular weight of 247.47 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-sulfanylethyl)piperidin-1-yl]pentane-1-thiol is sourced from PubChem (CID 139775107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).