2,3-dibutylthiazine

C12H21NS — CID 67229381

IUPAC2,3-dibutylthiazine
SMILESCCCCC1=CC=CSN1CCCC
InChIInChI=1S/C12H21NS/c1-3-5-8-12-9-7-11-14-13(12)10-6-4-2/h7,9,11H,3-6,8,10H2,1-2H3
InChIKeyREEFFTJPOCTAAK-UHFFFAOYSA-N
MW211.37 g/mol
LogP4.34
Rot. Bonds6

About 2,3-dibutylthiazine

2,3-dibutylthiazine (PubChem CID 67229381) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 2,3-dibutylthiazine.

Molecular Properties

Compound Name2,3-dibutylthiazine
PubChem CID67229381
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name2,3-dibutylthiazine
SMILESCCCCC1=CC=CSN1CCCC
InChIInChI=1S/C12H21NS/c1-3-5-8-12-9-7-11-14-13(12)10-6-4-2/h7,9,11H,3-6,8,10H2,1-2H3
InChIKeyREEFFTJPOCTAAK-UHFFFAOYSA-N
XLogP4.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibutylthiazine?
The IUPAC name of 2,3-dibutylthiazine (CID 67229381) is 2,3-dibutylthiazine.
What is the SMILES notation for 2,3-dibutylthiazine?
The canonical SMILES for 2,3-dibutylthiazine is CCCCC1=CC=CSN1CCCC.
What is the InChIKey of 2,3-dibutylthiazine?
The InChIKey is REEFFTJPOCTAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-3-5-8-12-9-7-11-14-13(12)10-6-4-2/h7,9,11H,3-6,8,10H2,1-2H3.
What are the key properties of 2,3-dibutylthiazine?
2,3-dibutylthiazine has a molecular weight of 211.37 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibutylthiazine is sourced from PubChem (CID 67229381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).