3-butyl-5,6-ditert-butyl-2,4-dihydro-1,3-thiazine

C16H31NS — CID 21060990

IUPAC3-butyl-5,6-ditert-butyl-2,4-dihydro-1,3-thiazine
SMILESCCCCN1CSC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C16H31NS/c1-8-9-10-17-11-13(15(2,3)4)14(18-12-17)16(5,6)7/h8-12H2,1-7H3
InChIKeyWAKSHLVOTWSCSY-UHFFFAOYSA-N
MW269.50 g/mol
LogP5.14
Rot. Bonds3

About 3-butyl-5,6-ditert-butyl-2,4-dihydro-1,3-thiazine

3-butyl-5,6-ditert-butyl-2,4-dihydro-1,3-thiazine (PubChem CID 21060990) has the molecular formula C16H31NS and a molecular weight of 269.50 g/mol. Its IUPAC name is 3-butyl-5,6-ditert-butyl-2,4-dihydro-1,3-thiazine.

Molecular Properties

Compound Name3-butyl-5,6-ditert-butyl-2,4-dihydro-1,3-thiazine
PubChem CID21060990
Molecular FormulaC16H31NS
Molecular Weight269.50 g/mol
Exact Mass269.22
IUPAC Name3-butyl-5,6-ditert-butyl-2,4-dihydro-1,3-thiazine
SMILESCCCCN1CSC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C16H31NS/c1-8-9-10-17-11-13(15(2,3)4)14(18-12-17)16(5,6)7/h8-12H2,1-7H3
InChIKeyWAKSHLVOTWSCSY-UHFFFAOYSA-N
XLogP5.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.50
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5,6-ditert-butyl-2,4-dihydro-1,3-thiazine?
The IUPAC name of 3-butyl-5,6-ditert-butyl-2,4-dihydro-1,3-thiazine (CID 21060990) is 3-butyl-5,6-ditert-butyl-2,4-dihydro-1,3-thiazine.
What is the SMILES notation for 3-butyl-5,6-ditert-butyl-2,4-dihydro-1,3-thiazine?
The canonical SMILES for 3-butyl-5,6-ditert-butyl-2,4-dihydro-1,3-thiazine is CCCCN1CSC(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 3-butyl-5,6-ditert-butyl-2,4-dihydro-1,3-thiazine?
The InChIKey is WAKSHLVOTWSCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NS/c1-8-9-10-17-11-13(15(2,3)4)14(18-12-17)16(5,6)7/h8-12H2,1-7H3.
What are the key properties of 3-butyl-5,6-ditert-butyl-2,4-dihydro-1,3-thiazine?
3-butyl-5,6-ditert-butyl-2,4-dihydro-1,3-thiazine has a molecular weight of 269.50 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5,6-ditert-butyl-2,4-dihydro-1,3-thiazine is sourced from PubChem (CID 21060990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).