3-octan-2-ylthiomorpholine

C12H25NS — CID 56959898

IUPAC3-octan-2-ylthiomorpholine
SMILESCCCCCCC(C)C1CSCCN1
InChIInChI=1S/C12H25NS/c1-3-4-5-6-7-11(2)12-10-14-9-8-13-12/h11-13H,3-10H2,1-2H3
InChIKeyXGBLZTCJLXTTCB-UHFFFAOYSA-N
MW215.41 g/mol
LogP3.30
Rot. Bonds6

About 3-octan-2-ylthiomorpholine

3-octan-2-ylthiomorpholine (PubChem CID 56959898) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is 3-octan-2-ylthiomorpholine.

Molecular Properties

Compound Name3-octan-2-ylthiomorpholine
PubChem CID56959898
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name3-octan-2-ylthiomorpholine
SMILESCCCCCCC(C)C1CSCCN1
InChIInChI=1S/C12H25NS/c1-3-4-5-6-7-11(2)12-10-14-9-8-13-12/h11-13H,3-10H2,1-2H3
InChIKeyXGBLZTCJLXTTCB-UHFFFAOYSA-N
XLogP3.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-octan-2-ylthiomorpholine?
The IUPAC name of 3-octan-2-ylthiomorpholine (CID 56959898) is 3-octan-2-ylthiomorpholine.
What is the SMILES notation for 3-octan-2-ylthiomorpholine?
The canonical SMILES for 3-octan-2-ylthiomorpholine is CCCCCCC(C)C1CSCCN1.
What is the InChIKey of 3-octan-2-ylthiomorpholine?
The InChIKey is XGBLZTCJLXTTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS/c1-3-4-5-6-7-11(2)12-10-14-9-8-13-12/h11-13H,3-10H2,1-2H3.
What are the key properties of 3-octan-2-ylthiomorpholine?
3-octan-2-ylthiomorpholine has a molecular weight of 215.41 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octan-2-ylthiomorpholine is sourced from PubChem (CID 56959898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).