hydroxysulfanylmethane;piperidin-4-one

C6H13NO2S — CID 142868182

IUPAChydroxysulfanylmethane;piperidin-4-one
SMILESCSO.O=C1CCNCC1
InChIInChI=1S/C5H9NO.CH4OS/c7-5-1-3-6-4-2-5;1-3-2/h6H,1-4H2;2H,1H3
InChIKeyDZCGKQRRUZTDFQ-UHFFFAOYSA-N
MW163.24 g/mol
LogP0.76
Rot. Bonds

About hydroxysulfanylmethane;piperidin-4-one

hydroxysulfanylmethane;piperidin-4-one (PubChem CID 142868182) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is hydroxysulfanylmethane;piperidin-4-one.

Molecular Properties

Compound Namehydroxysulfanylmethane;piperidin-4-one
PubChem CID142868182
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Namehydroxysulfanylmethane;piperidin-4-one
SMILESCSO.O=C1CCNCC1
InChIInChI=1S/C5H9NO.CH4OS/c7-5-1-3-6-4-2-5;1-3-2/h6H,1-4H2;2H,1H3
InChIKeyDZCGKQRRUZTDFQ-UHFFFAOYSA-N
XLogP0.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydroxysulfanylmethane;piperidin-4-one?
The IUPAC name of hydroxysulfanylmethane;piperidin-4-one (CID 142868182) is hydroxysulfanylmethane;piperidin-4-one.
What is the SMILES notation for hydroxysulfanylmethane;piperidin-4-one?
The canonical SMILES for hydroxysulfanylmethane;piperidin-4-one is CSO.O=C1CCNCC1.
What is the InChIKey of hydroxysulfanylmethane;piperidin-4-one?
The InChIKey is DZCGKQRRUZTDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.CH4OS/c7-5-1-3-6-4-2-5;1-3-2/h6H,1-4H2;2H,1H3.
What are the key properties of hydroxysulfanylmethane;piperidin-4-one?
hydroxysulfanylmethane;piperidin-4-one has a molecular weight of 163.24 g/mol, XLogP of 0.76, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxysulfanylmethane;piperidin-4-one is sourced from PubChem (CID 142868182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).