1-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butan-2-amine

C13H18N2S2 — CID 84616370

IUPAC1-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butan-2-amine
SMILESCCC(N)CSC1=Nc2ccccc2SC1C
InChIInChI=1S/C13H18N2S2/c1-3-10(14)8-16-13-9(2)17-12-7-5-4-6-11(12)15-13/h4-7,9-10H,3,8,14H2,1-2H3
InChIKeyHPGLDEOIKRTIIN-UHFFFAOYSA-N
MW266.44 g/mol
LogP3.68
Rot. Bonds3

About 1-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butan-2-amine

1-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butan-2-amine (PubChem CID 84616370) has the molecular formula C13H18N2S2 and a molecular weight of 266.44 g/mol. Its IUPAC name is 1-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butan-2-amine.

Molecular Properties

Compound Name1-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butan-2-amine
PubChem CID84616370
Molecular FormulaC13H18N2S2
Molecular Weight266.44 g/mol
Exact Mass266.09
IUPAC Name1-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butan-2-amine
SMILESCCC(N)CSC1=Nc2ccccc2SC1C
InChIInChI=1S/C13H18N2S2/c1-3-10(14)8-16-13-9(2)17-12-7-5-4-6-11(12)15-13/h4-7,9-10H,3,8,14H2,1-2H3
InChIKeyHPGLDEOIKRTIIN-UHFFFAOYSA-N
XLogP3.68
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butan-2-amine?
The IUPAC name of 1-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butan-2-amine (CID 84616370) is 1-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butan-2-amine.
What is the SMILES notation for 1-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butan-2-amine?
The canonical SMILES for 1-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butan-2-amine is CCC(N)CSC1=Nc2ccccc2SC1C.
What is the InChIKey of 1-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butan-2-amine?
The InChIKey is HPGLDEOIKRTIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S2/c1-3-10(14)8-16-13-9(2)17-12-7-5-4-6-11(12)15-13/h4-7,9-10H,3,8,14H2,1-2H3.
What are the key properties of 1-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butan-2-amine?
1-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butan-2-amine has a molecular weight of 266.44 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butan-2-amine is sourced from PubChem (CID 84616370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).