methanethiol;1-prop-2-enylpiperidine

C9H19NS — CID 87421580

IUPACmethanethiol;1-prop-2-enylpiperidine
SMILESC=CCN1CCCCC1.CS
InChIInChI=1S/C8H15N.CH4S/c1-2-6-9-7-4-3-5-8-9;1-2/h2H,1,3-8H2;2H,1H3
InChIKeyJRIXBHMNKNHFAA-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.20
Rot. Bonds2

About methanethiol;1-prop-2-enylpiperidine

methanethiol;1-prop-2-enylpiperidine (PubChem CID 87421580) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is methanethiol;1-prop-2-enylpiperidine.

Molecular Properties

Compound Namemethanethiol;1-prop-2-enylpiperidine
PubChem CID87421580
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Namemethanethiol;1-prop-2-enylpiperidine
SMILESC=CCN1CCCCC1.CS
InChIInChI=1S/C8H15N.CH4S/c1-2-6-9-7-4-3-5-8-9;1-2/h2H,1,3-8H2;2H,1H3
InChIKeyJRIXBHMNKNHFAA-UHFFFAOYSA-N
XLogP2.20
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methanethiol;1-prop-2-enylpiperidine 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

1-Piperidyl-2-butene
CID 79100
triethyl-[(E)-4-piperidin-1-ylbut-2-enyl]azanium
CID 5753684
1-(But-2-enyl)piperidine
CID 5463466
1-[(E)-but-2-enyl]piperidine;hydrochloride
CID 12823415
4-(4-Fluoropiperidin-1-yl)but-2-ene-1-thiol
CID 164657790
1-[(Z)-but-2-enyl]piperidine
CID 11147762
1,1-Bis(prop-2-enyl)piperidin-1-ium
CID 13153003
1-Methyl-1-prop-2-enylpiperidin-1-ium
CID 14615525
1-Ethyl-1-prop-2-enylpiperidin-1-ium
CID 14615527
CID 58696102
CID 58696102
1-Butyl-1-prop-2-enylpiperidin-1-ium
CID 68589536
1-Prop-2-enyl-1-propylpiperidin-1-ium
CID 68590517

Frequently Asked Questions

What is the IUPAC name of methanethiol;1-prop-2-enylpiperidine?
The IUPAC name of methanethiol;1-prop-2-enylpiperidine (CID 87421580) is methanethiol;1-prop-2-enylpiperidine.
What is the SMILES notation for methanethiol;1-prop-2-enylpiperidine?
The canonical SMILES for methanethiol;1-prop-2-enylpiperidine is C=CCN1CCCCC1.CS.
What is the InChIKey of methanethiol;1-prop-2-enylpiperidine?
The InChIKey is JRIXBHMNKNHFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N.CH4S/c1-2-6-9-7-4-3-5-8-9;1-2/h2H,1,3-8H2;2H,1H3.
What are the key properties of methanethiol;1-prop-2-enylpiperidine?
methanethiol;1-prop-2-enylpiperidine has a molecular weight of 173.32 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;1-prop-2-enylpiperidine is sourced from PubChem (CID 87421580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).