5-ethyl-6-undecan-4-yl-3,4-dihydro-2H-1,4-thiazine

C17H33NS — CID 143716628

IUPAC5-ethyl-6-undecan-4-yl-3,4-dihydro-2H-1,4-thiazine
SMILESCCCCCCCC(CCC)C1=C(CC)NCCS1
InChIInChI=1S/C17H33NS/c1-4-7-8-9-10-12-15(11-5-2)17-16(6-3)18-13-14-19-17/h15,18H,4-14H2,1-3H3
InChIKeyHRQHFUKIMSPHCJ-UHFFFAOYSA-N
MW283.52 g/mol
LogP5.72
Rot. Bonds10

About 5-ethyl-6-undecan-4-yl-3,4-dihydro-2H-1,4-thiazine

5-ethyl-6-undecan-4-yl-3,4-dihydro-2H-1,4-thiazine (PubChem CID 143716628) has the molecular formula C17H33NS and a molecular weight of 283.52 g/mol. Its IUPAC name is 5-ethyl-6-undecan-4-yl-3,4-dihydro-2H-1,4-thiazine.

Molecular Properties

Compound Name5-ethyl-6-undecan-4-yl-3,4-dihydro-2H-1,4-thiazine
PubChem CID143716628
Molecular FormulaC17H33NS
Molecular Weight283.52 g/mol
Exact Mass283.23
IUPAC Name5-ethyl-6-undecan-4-yl-3,4-dihydro-2H-1,4-thiazine
SMILESCCCCCCCC(CCC)C1=C(CC)NCCS1
InChIInChI=1S/C17H33NS/c1-4-7-8-9-10-12-15(11-5-2)17-16(6-3)18-13-14-19-17/h15,18H,4-14H2,1-3H3
InChIKeyHRQHFUKIMSPHCJ-UHFFFAOYSA-N
XLogP5.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.52
LogP ≤ 55.72
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 5-ethyl-6-undecan-4-yl-3,4-dihydro-2H-1,4-thiazine?
The IUPAC name of 5-ethyl-6-undecan-4-yl-3,4-dihydro-2H-1,4-thiazine (CID 143716628) is 5-ethyl-6-undecan-4-yl-3,4-dihydro-2H-1,4-thiazine.
What is the SMILES notation for 5-ethyl-6-undecan-4-yl-3,4-dihydro-2H-1,4-thiazine?
The canonical SMILES for 5-ethyl-6-undecan-4-yl-3,4-dihydro-2H-1,4-thiazine is CCCCCCCC(CCC)C1=C(CC)NCCS1.
What is the InChIKey of 5-ethyl-6-undecan-4-yl-3,4-dihydro-2H-1,4-thiazine?
The InChIKey is HRQHFUKIMSPHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NS/c1-4-7-8-9-10-12-15(11-5-2)17-16(6-3)18-13-14-19-17/h15,18H,4-14H2,1-3H3.
What are the key properties of 5-ethyl-6-undecan-4-yl-3,4-dihydro-2H-1,4-thiazine?
5-ethyl-6-undecan-4-yl-3,4-dihydro-2H-1,4-thiazine has a molecular weight of 283.52 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-undecan-4-yl-3,4-dihydro-2H-1,4-thiazine is sourced from PubChem (CID 143716628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).