2,3-dipentyl-4H-1,4-thiazine

C14H25NS — CID 173177311

IUPAC2,3-dipentyl-4H-1,4-thiazine
SMILESCCCCCC1=C(CCCCC)SC=CN1
InChIInChI=1S/C14H25NS/c1-3-5-7-9-13-14(10-8-6-4-2)16-12-11-15-13/h11-12,15H,3-10H2,1-2H3
InChIKeyQUPDZBVHXUVRET-UHFFFAOYSA-N
MW239.43 g/mol
LogP5.17
Rot. Bonds8

About 2,3-dipentyl-4H-1,4-thiazine

2,3-dipentyl-4H-1,4-thiazine (PubChem CID 173177311) has the molecular formula C14H25NS and a molecular weight of 239.43 g/mol. Its IUPAC name is 2,3-dipentyl-4H-1,4-thiazine.

Molecular Properties

Compound Name2,3-dipentyl-4H-1,4-thiazine
PubChem CID173177311
Molecular FormulaC14H25NS
Molecular Weight239.43 g/mol
Exact Mass239.17
IUPAC Name2,3-dipentyl-4H-1,4-thiazine
SMILESCCCCCC1=C(CCCCC)SC=CN1
InChIInChI=1S/C14H25NS/c1-3-5-7-9-13-14(10-8-6-4-2)16-12-11-15-13/h11-12,15H,3-10H2,1-2H3
InChIKeyQUPDZBVHXUVRET-UHFFFAOYSA-N
XLogP5.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500239.43
LogP ≤ 55.17
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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Related Compounds

2,3-dibutyl-4H-1,4-thiazine
CID 173177242
3-methyl-2-pentyl-4H-1,4-thiazine
CID 173177008
3-methyl-2-nonyl-4H-1,4-thiazine
CID 173177284
2-hexyl-4H-1,4-thiazine
CID 173177012
2-pentyl-1H-1,3-diazepine
CID 67931914
hexane;tetrahydrochloride
CID 18520801
2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
5-dodecyl-4-methyl-1H-pyrazole
CID 173176780
(7-octyl-1H-azepin-4-yl)methanol
CID 174604449
3-methyl-4-octylthiophene
CID 22052993
2,5-diheptylthiophene
CID 607114
3,4-didecylthiophene
CID 21200004

Frequently Asked Questions

What is the IUPAC name of 2,3-dipentyl-4H-1,4-thiazine?
The IUPAC name of 2,3-dipentyl-4H-1,4-thiazine (CID 173177311) is 2,3-dipentyl-4H-1,4-thiazine.
What is the SMILES notation for 2,3-dipentyl-4H-1,4-thiazine?
The canonical SMILES for 2,3-dipentyl-4H-1,4-thiazine is CCCCCC1=C(CCCCC)SC=CN1.
What is the InChIKey of 2,3-dipentyl-4H-1,4-thiazine?
The InChIKey is QUPDZBVHXUVRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NS/c1-3-5-7-9-13-14(10-8-6-4-2)16-12-11-15-13/h11-12,15H,3-10H2,1-2H3.
What are the key properties of 2,3-dipentyl-4H-1,4-thiazine?
2,3-dipentyl-4H-1,4-thiazine has a molecular weight of 239.43 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dipentyl-4H-1,4-thiazine is sourced from PubChem (CID 173177311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).