1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium

C17H18NS2+ — CID 6914374

IUPAC1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium
SMILESCC/C(=C/c1sc2ccc3ccccc3c2[n+]1C)SC
InChIInChI=1S/C17H18NS2/c1-4-13(19-3)11-16-18(2)17-14-8-6-5-7-12(14)9-10-15(17)20-16/h5-11H,4H2,1-3H3/q+1/b13-11-
InChIKeyCZUAHBDECDYCBF-QBFSEMIESA-N
MW300.47 g/mol
LogP4.99
Rot. Bonds3

About 1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium

1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium (PubChem CID 6914374) has the molecular formula C17H18NS2+ and a molecular weight of 300.47 g/mol. Its IUPAC name is 1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium.

Molecular Properties

Compound Name1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium
PubChem CID6914374
Molecular FormulaC17H18NS2+
Molecular Weight300.47 g/mol
Exact Mass300.09
IUPAC Name1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium
SMILESCC/C(=C/c1sc2ccc3ccccc3c2[n+]1C)SC
InChIInChI=1S/C17H18NS2/c1-4-13(19-3)11-16-18(2)17-14-8-6-5-7-12(14)9-10-15(17)20-16/h5-11H,4H2,1-3H3/q+1/b13-11-
InChIKeyCZUAHBDECDYCBF-QBFSEMIESA-N
XLogP4.99
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium with MolForge

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Launch Full Analysis

Related Compounds

2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-1-methylbenzo[e][1,3]benzothiazol-1-ium
CID 21119115
1,2-dimethylbenzo[e][1,3]benzothiazol-1-ium;hydroiodide
CID 126959698
1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium
CID 6912105
(2Z)-1-methyl-2-[(Z)-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole
CID 6335732
1-methyl-2-[2-methyl-3-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium
CID 54544764
ethane;1-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole
CID 91108498
2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-N,N-dimethylethenamine
CID 4529269
2-[1-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]but-1-en-2-ylsulfanyl]acetic acid
CID 3109020
[(E)-2-methylsulfanylbut-1-enyl]benzene
CID 134994915
1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole
CID 76639599
4-[(2Z)-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate
CID 6454300
3-[2-(2-ethoxyprop-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
CID 2828808

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium?
The IUPAC name of 1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium (CID 6914374) is 1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium.
What is the SMILES notation for 1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium?
The canonical SMILES for 1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium is CC/C(=C/c1sc2ccc3ccccc3c2[n+]1C)SC.
What is the InChIKey of 1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium?
The InChIKey is CZUAHBDECDYCBF-QBFSEMIESA-N. The full InChI is InChI=1S/C17H18NS2/c1-4-13(19-3)11-16-18(2)17-14-8-6-5-7-12(14)9-10-15(17)20-16/h5-11H,4H2,1-3H3/q+1/b13-11-.
What are the key properties of 1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium?
1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium has a molecular weight of 300.47 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium is sourced from PubChem (CID 6914374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).