1-(1,3-benzothiazol-2-yl)-3-methylsulfonylbutan-2-amine

C12H16N2O2S2 — CID 104520110

IUPAC1-(1,3-benzothiazol-2-yl)-3-methylsulfonylbutan-2-amine
SMILESCC(C(N)Cc1nc2ccccc2s1)S(C)(=O)=O
InChIInChI=1S/C12H16N2O2S2/c1-8(18(2,15)16)9(13)7-12-14-10-5-3-4-6-11(10)17-12/h3-6,8-9H,7,13H2,1-2H3
InChIKeyICQMIUWPFYYOCL-UHFFFAOYSA-N
MW284.41 g/mol
LogP1.60
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-3-methylsulfonylbutan-2-amine

1-(1,3-benzothiazol-2-yl)-3-methylsulfonylbutan-2-amine (PubChem CID 104520110) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-methylsulfonylbutan-2-amine
PubChem CID104520110
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-methylsulfonylbutan-2-amine
SMILESCC(C(N)Cc1nc2ccccc2s1)S(C)(=O)=O
InChIInChI=1S/C12H16N2O2S2/c1-8(18(2,15)16)9(13)7-12-14-10-5-3-4-6-11(10)17-12/h3-6,8-9H,7,13H2,1-2H3
InChIKeyICQMIUWPFYYOCL-UHFFFAOYSA-N
XLogP1.60
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-methyl-4-methylsulfanylbutan-2-amine
CID 114222019
1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-amine
CID 105016121
1,3-benzothiazol-2-ylmethanesulfonamide
CID 79818870
1-(1,3-benzothiazol-2-yl)pentan-2-amine
CID 43118668
1-(1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 11806254
(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952
1-(1,3-benzothiazol-2-yl)-3-methoxypropan-2-amine
CID 63197747
1-(1,3-benzoxazol-2-yl)-3-methylsulfonylbutan-2-amine
CID 104520108
N-(1,3-benzothiazol-2-ylmethyl)methanesulfonamide
CID 60681450
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152
6-(1,3-benzothiazol-2-yl)-2-methylhexan-3-amine
CID 79818307
2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
CID 79819156

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-methylsulfonylbutan-2-amine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-methylsulfonylbutan-2-amine (CID 104520110) is 1-(1,3-benzothiazol-2-yl)-3-methylsulfonylbutan-2-amine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-methylsulfonylbutan-2-amine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-methylsulfonylbutan-2-amine is CC(C(N)Cc1nc2ccccc2s1)S(C)(=O)=O.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-methylsulfonylbutan-2-amine?
The InChIKey is ICQMIUWPFYYOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-8(18(2,15)16)9(13)7-12-14-10-5-3-4-6-11(10)17-12/h3-6,8-9H,7,13H2,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-methylsulfonylbutan-2-amine?
1-(1,3-benzothiazol-2-yl)-3-methylsulfonylbutan-2-amine has a molecular weight of 284.41 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-methylsulfonylbutan-2-amine is sourced from PubChem (CID 104520110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).