3-but-3-enylsulfanylpiperidine

C9H17NS — CID 84755048

IUPAC3-but-3-enylsulfanylpiperidine
SMILESC=CCCSC1CCCNC1
InChIInChI=1S/C9H17NS/c1-2-3-7-11-9-5-4-6-10-8-9/h2,9-10H,1,3-8H2
InChIKeyXKIYVSAWFKCQIY-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.05
Rot. Bonds4

About 3-but-3-enylsulfanylpiperidine

3-but-3-enylsulfanylpiperidine (PubChem CID 84755048) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 3-but-3-enylsulfanylpiperidine.

Molecular Properties

Compound Name3-but-3-enylsulfanylpiperidine
PubChem CID84755048
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name3-but-3-enylsulfanylpiperidine
SMILESC=CCCSC1CCCNC1
InChIInChI=1S/C9H17NS/c1-2-3-7-11-9-5-4-6-10-8-9/h2,9-10H,1,3-8H2
InChIKeyXKIYVSAWFKCQIY-UHFFFAOYSA-N
XLogP2.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-but-3-enylsulfanylpiperidine with MolForge

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

Launch Full Analysis

Related Compounds

N-prop-2-enylthian-2-amine
CID 23566330
Azane;2-prop-2-enylthiomorpholine
CID 66900119
2-Prop-2-enylthiomorpholine
CID 66900120
2-Buta-1,3-dien-2-ylthiomorpholine
CID 123491047
4-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpiperidine
CID 142028573
1-[3-(2,3-Dihydrothiophen-2-yl)propyl]piperazine
CID 163907024
N-methyl-4-methylsulfanylhex-5-en-1-amine
CID 166885618
3-[(E)-prop-1-enyl]sulfanylpiperidine
CID 172623859
N-pentyl-4-prop-2-enylsulfanylpentan-1-amine
CID 173230807
3-Methylidenethiophene;piperidine
CID 175335282
2-Ethenylthiomorpholine
CID 71396965
1-(1,4-dithian-2-yl)-N-propylhex-5-en-1-amine
CID 79966037

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enylsulfanylpiperidine?
The IUPAC name of 3-but-3-enylsulfanylpiperidine (CID 84755048) is 3-but-3-enylsulfanylpiperidine.
What is the SMILES notation for 3-but-3-enylsulfanylpiperidine?
The canonical SMILES for 3-but-3-enylsulfanylpiperidine is C=CCCSC1CCCNC1.
What is the InChIKey of 3-but-3-enylsulfanylpiperidine?
The InChIKey is XKIYVSAWFKCQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-2-3-7-11-9-5-4-6-10-8-9/h2,9-10H,1,3-8H2.
What are the key properties of 3-but-3-enylsulfanylpiperidine?
3-but-3-enylsulfanylpiperidine has a molecular weight of 171.31 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enylsulfanylpiperidine is sourced from PubChem (CID 84755048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).