2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazole

C12H13NS2 — CID 154089216

IUPAC2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazole
SMILESCCC(=Cc1nc2ccccc2s1)SC
InChIInChI=1S/C12H13NS2/c1-3-9(14-2)8-12-13-10-6-4-5-7-11(10)15-12/h4-8H,3H2,1-2H3
InChIKeyASKXFFSMDYXORX-UHFFFAOYSA-N
MW235.38 g/mol
LogP4.41
Rot. Bonds3

About 2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazole

2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazole (PubChem CID 154089216) has the molecular formula C12H13NS2 and a molecular weight of 235.38 g/mol. Its IUPAC name is 2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazole
PubChem CID154089216
Molecular FormulaC12H13NS2
Molecular Weight235.38 g/mol
Exact Mass235.05
IUPAC Name2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazole
SMILESCCC(=Cc1nc2ccccc2s1)SC
InChIInChI=1S/C12H13NS2/c1-3-9(14-2)8-12-13-10-6-4-5-7-11(10)15-12/h4-8H,3H2,1-2H3
InChIKeyASKXFFSMDYXORX-UHFFFAOYSA-N
XLogP4.41
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.38
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(E)-2-(4-methylphenyl)-2-methylsulfanylethenyl]-1,3-benzothiazole
CID 177393571
2-(2,2-dibromoethenyl)-1,3-benzothiazole
CID 139773786
(2Z)-2-[(Z)-3-(1,3-benzothiazol-2-yl)-2-methylsulfanylprop-2-enylidene]-3-ethyl-1,3-benzothiazole
CID 89138526
N-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enyl]hydroxylamine
CID 142937013
[(E)-2-methylsulfanylbut-1-enyl]benzene
CID 134994915
(NZ)-N-(1,3-benzothiazol-2-ylmethylidene)hydroxylamine
CID 135703658
(E)-3-(1,3-benzothiazol-2-yl)-2-phenylprop-2-enoic acid
CID 13082335
2-ethenyl-1,3-benzothiazole;hydroiodide
CID 173330780
2-[(E)-2-methoxyethenyl]-1,3-benzothiazole
CID 90475649
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one
CID 7948078
1-(1,3-benzothiazol-2-yl)-N-tert-butylmethanimine
CID 102287449
4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline
CID 3626172

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazole?
The IUPAC name of 2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazole (CID 154089216) is 2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazole?
The canonical SMILES for 2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazole is CCC(=Cc1nc2ccccc2s1)SC.
What is the InChIKey of 2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazole?
The InChIKey is ASKXFFSMDYXORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS2/c1-3-9(14-2)8-12-13-10-6-4-5-7-11(10)15-12/h4-8H,3H2,1-2H3.
What are the key properties of 2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazole?
2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazole has a molecular weight of 235.38 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazole is sourced from PubChem (CID 154089216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).