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'}

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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).