2-pentylidenethiomorpholin-3-one

C9H15NOS — CID 67763937

IUPAC2-pentylidenethiomorpholin-3-one
SMILESCCCCC=C1SCCNC1=O
InChIInChI=1S/C9H15NOS/c1-2-3-4-5-8-9(11)10-6-7-12-8/h5H,2-4,6-7H2,1H3,(H,10,11)
InChIKeyKHMCVLPCLCXNHM-UHFFFAOYSA-N
MW185.29 g/mol
LogP1.92
Rot. Bonds3

About 2-pentylidenethiomorpholin-3-one

2-pentylidenethiomorpholin-3-one (PubChem CID 67763937) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is 2-pentylidenethiomorpholin-3-one.

Molecular Properties

Compound Name2-pentylidenethiomorpholin-3-one
PubChem CID67763937
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Name2-pentylidenethiomorpholin-3-one
SMILESCCCCC=C1SCCNC1=O
InChIInChI=1S/C9H15NOS/c1-2-3-4-5-8-9(11)10-6-7-12-8/h5H,2-4,6-7H2,1H3,(H,10,11)
InChIKeyKHMCVLPCLCXNHM-UHFFFAOYSA-N
XLogP1.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pentylidenethiomorpholin-3-one?
The IUPAC name of 2-pentylidenethiomorpholin-3-one (CID 67763937) is 2-pentylidenethiomorpholin-3-one.
What is the SMILES notation for 2-pentylidenethiomorpholin-3-one?
The canonical SMILES for 2-pentylidenethiomorpholin-3-one is CCCCC=C1SCCNC1=O.
What is the InChIKey of 2-pentylidenethiomorpholin-3-one?
The InChIKey is KHMCVLPCLCXNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-2-3-4-5-8-9(11)10-6-7-12-8/h5H,2-4,6-7H2,1H3,(H,10,11).
What are the key properties of 2-pentylidenethiomorpholin-3-one?
2-pentylidenethiomorpholin-3-one has a molecular weight of 185.29 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylidenethiomorpholin-3-one is sourced from PubChem (CID 67763937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).