methanethiol;piperidin-4-one

C6H13NOS — CID 142209345

IUPACmethanethiol;piperidin-4-one
SMILESCS.O=C1CCNCC1
InChIInChI=1S/C5H9NO.CH4S/c7-5-1-3-6-4-2-5;1-2/h6H,1-4H2;2H,1H3
InChIKeyXFCLTCFIYGPCDD-UHFFFAOYSA-N
MW147.24 g/mol
LogP0.48
Rot. Bonds

About methanethiol;piperidin-4-one

methanethiol;piperidin-4-one (PubChem CID 142209345) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is methanethiol;piperidin-4-one.

Molecular Properties

Compound Namemethanethiol;piperidin-4-one
PubChem CID142209345
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC Namemethanethiol;piperidin-4-one
SMILESCS.O=C1CCNCC1
InChIInChI=1S/C5H9NO.CH4S/c7-5-1-3-6-4-2-5;1-2/h6H,1-4H2;2H,1H3
InChIKeyXFCLTCFIYGPCDD-UHFFFAOYSA-N
XLogP0.48
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.24
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanethiol;piperidin-4-one?
The IUPAC name of methanethiol;piperidin-4-one (CID 142209345) is methanethiol;piperidin-4-one.
What is the SMILES notation for methanethiol;piperidin-4-one?
The canonical SMILES for methanethiol;piperidin-4-one is CS.O=C1CCNCC1.
What is the InChIKey of methanethiol;piperidin-4-one?
The InChIKey is XFCLTCFIYGPCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.CH4S/c7-5-1-3-6-4-2-5;1-2/h6H,1-4H2;2H,1H3.
What are the key properties of methanethiol;piperidin-4-one?
methanethiol;piperidin-4-one has a molecular weight of 147.24 g/mol, XLogP of 0.48, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;piperidin-4-one is sourced from PubChem (CID 142209345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).