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

C11H14N2O2S2 — CID 24699449

IUPAC1-(1,3-benzothiazol-2-yl)-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCC(N)c1nc2ccccc2s1
InChIInChI=1S/C11H14N2O2S2/c1-17(14,15)7-6-8(12)11-13-9-4-2-3-5-10(9)16-11/h2-5,8H,6-7,12H2,1H3
InChIKeyNFUDYHLGRDCNGF-UHFFFAOYSA-N
MW270.38 g/mol
LogP1.73
Rot. Bonds4

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

1-(1,3-benzothiazol-2-yl)-3-methylsulfonylpropan-1-amine (PubChem CID 24699449) has the molecular formula C11H14N2O2S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-methylsulfonylpropan-1-amine
PubChem CID24699449
Molecular FormulaC11H14N2O2S2
Molecular Weight270.38 g/mol
Exact Mass270.05
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCC(N)c1nc2ccccc2s1
InChIInChI=1S/C11H14N2O2S2/c1-17(14,15)7-6-8(12)11-13-9-4-2-3-5-10(9)16-11/h2-5,8H,6-7,12H2,1H3
InChIKeyNFUDYHLGRDCNGF-UHFFFAOYSA-N
XLogP1.73
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzothiazol-2-yl)-2-(3-methylthiophen-2-yl)ethanamine
CID 43314618
1-(1,3-benzothiazol-2-yl)-3-phenylbutan-1-amine
CID 61100465
1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoropropan-1-amine
CID 82384630
1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethanamine
CID 43314623
1-(1,3-benzothiazol-2-yl)ethyl methanesulfonate
CID 18932378
1-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)ethanamine
CID 43314644
1-(1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)ethanamine
CID 43314632
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
1-(1,3-benzothiazol-2-yl)-2-[4-(difluoromethyl)phenyl]ethanamine
CID 115524719
1-(1,3-benzothiazol-2-yl)-3-methylsulfonylbutan-2-amine
CID 104520110
ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808
fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-methylsulfonylpropan-1-amine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-methylsulfonylpropan-1-amine (CID 24699449) is 1-(1,3-benzothiazol-2-yl)-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-methylsulfonylpropan-1-amine is CS(=O)(=O)CCC(N)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-methylsulfonylpropan-1-amine?
The InChIKey is NFUDYHLGRDCNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S2/c1-17(14,15)7-6-8(12)11-13-9-4-2-3-5-10(9)16-11/h2-5,8H,6-7,12H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-methylsulfonylpropan-1-amine?
1-(1,3-benzothiazol-2-yl)-3-methylsulfonylpropan-1-amine has a molecular weight of 270.38 g/mol, XLogP of 1.73, 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-methylsulfonylpropan-1-amine is sourced from PubChem (CID 24699449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).