3-ethyl-5-methoxy-2-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium

C12H16NOS2+ — CID 830251

IUPAC3-ethyl-5-methoxy-2-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium
SMILESCC[n+]1c(C)sc2cc(SC)c(OC)cc21
InChIInChI=1S/C12H16NOS2/c1-5-13-8(2)16-11-7-12(15-4)10(14-3)6-9(11)13/h6-7H,5H2,1-4H3/q+1
InChIKeyLWUDPRFWMNPIDU-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.25
Rot. Bonds3

About 3-ethyl-5-methoxy-2-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium

3-ethyl-5-methoxy-2-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium (PubChem CID 830251) has the molecular formula C12H16NOS2+ and a molecular weight of 254.40 g/mol. Its IUPAC name is 3-ethyl-5-methoxy-2-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-ethyl-5-methoxy-2-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium
PubChem CID830251
Molecular FormulaC12H16NOS2+
Molecular Weight254.40 g/mol
Exact Mass254.07
IUPAC Name3-ethyl-5-methoxy-2-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium
SMILESCC[n+]1c(C)sc2cc(SC)c(OC)cc21
InChIInChI=1S/C12H16NOS2/c1-5-13-8(2)16-11-7-12(15-4)10(14-3)6-9(11)13/h6-7H,5H2,1-4H3/q+1
InChIKeyLWUDPRFWMNPIDU-UHFFFAOYSA-N
XLogP3.25
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-ethyl-5-methoxy-2-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium?
The IUPAC name of 3-ethyl-5-methoxy-2-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium (CID 830251) is 3-ethyl-5-methoxy-2-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-ethyl-5-methoxy-2-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-ethyl-5-methoxy-2-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium is CC[n+]1c(C)sc2cc(SC)c(OC)cc21.
What is the InChIKey of 3-ethyl-5-methoxy-2-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium?
The InChIKey is LWUDPRFWMNPIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NOS2/c1-5-13-8(2)16-11-7-12(15-4)10(14-3)6-9(11)13/h6-7H,5H2,1-4H3/q+1.
What are the key properties of 3-ethyl-5-methoxy-2-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium?
3-ethyl-5-methoxy-2-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium has a molecular weight of 254.40 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methoxy-2-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 830251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).