5-butan-2-yl-6-methyl-3,4-dihydro-2H-1,4-thiazine

C9H17NS — CID 146775137

IUPAC5-butan-2-yl-6-methyl-3,4-dihydro-2H-1,4-thiazine
SMILESCCC(C)C1=C(C)SCCN1
InChIInChI=1S/C9H17NS/c1-4-7(2)9-8(3)11-6-5-10-9/h7,10H,4-6H2,1-3H3
InChIKeyRSORHGIJTNVUKC-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.60
Rot. Bonds2

About 5-butan-2-yl-6-methyl-3,4-dihydro-2H-1,4-thiazine

5-butan-2-yl-6-methyl-3,4-dihydro-2H-1,4-thiazine (PubChem CID 146775137) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 5-butan-2-yl-6-methyl-3,4-dihydro-2H-1,4-thiazine.

Molecular Properties

Compound Name5-butan-2-yl-6-methyl-3,4-dihydro-2H-1,4-thiazine
PubChem CID146775137
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name5-butan-2-yl-6-methyl-3,4-dihydro-2H-1,4-thiazine
SMILESCCC(C)C1=C(C)SCCN1
InChIInChI=1S/C9H17NS/c1-4-7(2)9-8(3)11-6-5-10-9/h7,10H,4-6H2,1-3H3
InChIKeyRSORHGIJTNVUKC-UHFFFAOYSA-N
XLogP2.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-6-methyl-3,4-dihydro-2H-1,4-thiazine?
The IUPAC name of 5-butan-2-yl-6-methyl-3,4-dihydro-2H-1,4-thiazine (CID 146775137) is 5-butan-2-yl-6-methyl-3,4-dihydro-2H-1,4-thiazine.
What is the SMILES notation for 5-butan-2-yl-6-methyl-3,4-dihydro-2H-1,4-thiazine?
The canonical SMILES for 5-butan-2-yl-6-methyl-3,4-dihydro-2H-1,4-thiazine is CCC(C)C1=C(C)SCCN1.
What is the InChIKey of 5-butan-2-yl-6-methyl-3,4-dihydro-2H-1,4-thiazine?
The InChIKey is RSORHGIJTNVUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-4-7(2)9-8(3)11-6-5-10-9/h7,10H,4-6H2,1-3H3.
What are the key properties of 5-butan-2-yl-6-methyl-3,4-dihydro-2H-1,4-thiazine?
5-butan-2-yl-6-methyl-3,4-dihydro-2H-1,4-thiazine has a molecular weight of 171.31 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-6-methyl-3,4-dihydro-2H-1,4-thiazine is sourced from PubChem (CID 146775137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).