3,3-diethyl-2-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium

C13H20NS2+ — CID 90829727

IUPAC3,3-diethyl-2-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium
SMILESCC[N+]1(CC)c2ccccc2SC1(C)SC
InChIInChI=1S/C13H20NS2/c1-5-14(6-2)11-9-7-8-10-12(11)16-13(14,3)15-4/h7-10H,5-6H2,1-4H3/q+1
InChIKeyXWWIXANAMGAVTE-UHFFFAOYSA-N
MW254.44 g/mol
LogP4.18
Rot. Bonds3

About 3,3-diethyl-2-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium

3,3-diethyl-2-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium (PubChem CID 90829727) has the molecular formula C13H20NS2+ and a molecular weight of 254.44 g/mol. Its IUPAC name is 3,3-diethyl-2-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3,3-diethyl-2-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium
PubChem CID90829727
Molecular FormulaC13H20NS2+
Molecular Weight254.44 g/mol
Exact Mass254.10
IUPAC Name3,3-diethyl-2-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium
SMILESCC[N+]1(CC)c2ccccc2SC1(C)SC
InChIInChI=1S/C13H20NS2/c1-5-14(6-2)11-9-7-8-10-12(11)16-13(14,3)15-4/h7-10H,5-6H2,1-4H3/q+1
InChIKeyXWWIXANAMGAVTE-UHFFFAOYSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-2-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium?
The IUPAC name of 3,3-diethyl-2-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium (CID 90829727) is 3,3-diethyl-2-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3,3-diethyl-2-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 3,3-diethyl-2-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium is CC[N+]1(CC)c2ccccc2SC1(C)SC.
What is the InChIKey of 3,3-diethyl-2-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium?
The InChIKey is XWWIXANAMGAVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NS2/c1-5-14(6-2)11-9-7-8-10-12(11)16-13(14,3)15-4/h7-10H,5-6H2,1-4H3/q+1.
What are the key properties of 3,3-diethyl-2-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium?
3,3-diethyl-2-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium has a molecular weight of 254.44 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-2-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 90829727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).