methane;1-prop-2-enylpiperidine-3-thiol

C9H19NS — CID 87421550

IUPACmethane;1-prop-2-enylpiperidine-3-thiol
SMILESC.C=CCN1CCCC(S)C1
InChIInChI=1S/C8H15NS.CH4/c1-2-5-9-6-3-4-8(10)7-9;/h2,8,10H,1,3-7H2;1H4
InChIKeyJJBYAVLKSKBVDU-UHFFFAOYSA-N
MW173.33 g/mol
LogP2.20
Rot. Bonds2

About methane;1-prop-2-enylpiperidine-3-thiol

methane;1-prop-2-enylpiperidine-3-thiol (PubChem CID 87421550) has the molecular formula C9H19NS and a molecular weight of 173.33 g/mol. Its IUPAC name is methane;1-prop-2-enylpiperidine-3-thiol.

Molecular Properties

Compound Namemethane;1-prop-2-enylpiperidine-3-thiol
PubChem CID87421550
Molecular FormulaC9H19NS
Molecular Weight173.33 g/mol
Exact Mass173.12
IUPAC Namemethane;1-prop-2-enylpiperidine-3-thiol
SMILESC.C=CCN1CCCC(S)C1
InChIInChI=1S/C8H15NS.CH4/c1-2-5-9-6-3-4-8(10)7-9;/h2,8,10H,1,3-7H2;1H4
InChIKeyJJBYAVLKSKBVDU-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 ≤ 500173.33
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'}

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Frequently Asked Questions

What is the IUPAC name of methane;1-prop-2-enylpiperidine-3-thiol?
The IUPAC name of methane;1-prop-2-enylpiperidine-3-thiol (CID 87421550) is methane;1-prop-2-enylpiperidine-3-thiol.
What is the SMILES notation for methane;1-prop-2-enylpiperidine-3-thiol?
The canonical SMILES for methane;1-prop-2-enylpiperidine-3-thiol is C.C=CCN1CCCC(S)C1.
What is the InChIKey of methane;1-prop-2-enylpiperidine-3-thiol?
The InChIKey is JJBYAVLKSKBVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS.CH4/c1-2-5-9-6-3-4-8(10)7-9;/h2,8,10H,1,3-7H2;1H4.
What are the key properties of methane;1-prop-2-enylpiperidine-3-thiol?
methane;1-prop-2-enylpiperidine-3-thiol has a molecular weight of 173.33 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 methane;1-prop-2-enylpiperidine-3-thiol is sourced from PubChem (CID 87421550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).