(1R)-1-ethyl-1-methyl-2H-[1]benzothiolo[3,2-d][1,3]oxazol-1-ium-2-amine

C12H15N2OS+ — CID 170184304

IUPAC(1R)-1-ethyl-1-methyl-2H-[1]benzothiolo[3,2-d][1,3]oxazol-1-ium-2-amine
SMILESCC[N@+]1(C)c2c(sc3ccccc23)OC1N
InChIInChI=1S/C12H15N2OS/c1-3-14(2)10-8-6-4-5-7-9(8)16-11(10)15-12(14)13/h4-7,12H,3,13H2,1-2H3/q+1/t12?,14-/m1/s1
InChIKeySRNNRVMIENWDOQ-TYZXPVIJSA-N
MW235.33 g/mol
LogP2.49
Rot. Bonds1

About (1R)-1-ethyl-1-methyl-2H-[1]benzothiolo[3,2-d][1,3]oxazol-1-ium-2-amine

(1R)-1-ethyl-1-methyl-2H-[1]benzothiolo[3,2-d][1,3]oxazol-1-ium-2-amine (PubChem CID 170184304) has the molecular formula C12H15N2OS+ and a molecular weight of 235.33 g/mol. Its IUPAC name is (1R)-1-ethyl-1-methyl-2H-[1]benzothiolo[3,2-d][1,3]oxazol-1-ium-2-amine.

Molecular Properties

Compound Name(1R)-1-ethyl-1-methyl-2H-[1]benzothiolo[3,2-d][1,3]oxazol-1-ium-2-amine
PubChem CID170184304
Molecular FormulaC12H15N2OS+
Molecular Weight235.33 g/mol
Exact Mass235.09
IUPAC Name(1R)-1-ethyl-1-methyl-2H-[1]benzothiolo[3,2-d][1,3]oxazol-1-ium-2-amine
SMILESCC[N@+]1(C)c2c(sc3ccccc23)OC1N
InChIInChI=1S/C12H15N2OS/c1-3-14(2)10-8-6-4-5-7-9(8)16-11(10)15-12(14)13/h4-7,12H,3,13H2,1-2H3/q+1/t12?,14-/m1/s1
InChIKeySRNNRVMIENWDOQ-TYZXPVIJSA-N
XLogP2.49
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1R)-1-ethyl-1-methyl-2H-[1]benzothiolo[3,2-d][1,3]oxazol-1-ium-2-amine?
The IUPAC name of (1R)-1-ethyl-1-methyl-2H-[1]benzothiolo[3,2-d][1,3]oxazol-1-ium-2-amine (CID 170184304) is (1R)-1-ethyl-1-methyl-2H-[1]benzothiolo[3,2-d][1,3]oxazol-1-ium-2-amine.
What is the SMILES notation for (1R)-1-ethyl-1-methyl-2H-[1]benzothiolo[3,2-d][1,3]oxazol-1-ium-2-amine?
The canonical SMILES for (1R)-1-ethyl-1-methyl-2H-[1]benzothiolo[3,2-d][1,3]oxazol-1-ium-2-amine is CC[N@+]1(C)c2c(sc3ccccc23)OC1N.
What is the InChIKey of (1R)-1-ethyl-1-methyl-2H-[1]benzothiolo[3,2-d][1,3]oxazol-1-ium-2-amine?
The InChIKey is SRNNRVMIENWDOQ-TYZXPVIJSA-N. The full InChI is InChI=1S/C12H15N2OS/c1-3-14(2)10-8-6-4-5-7-9(8)16-11(10)15-12(14)13/h4-7,12H,3,13H2,1-2H3/q+1/t12?,14-/m1/s1.
What are the key properties of (1R)-1-ethyl-1-methyl-2H-[1]benzothiolo[3,2-d][1,3]oxazol-1-ium-2-amine?
(1R)-1-ethyl-1-methyl-2H-[1]benzothiolo[3,2-d][1,3]oxazol-1-ium-2-amine has a molecular weight of 235.33 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-ethyl-1-methyl-2H-[1]benzothiolo[3,2-d][1,3]oxazol-1-ium-2-amine is sourced from PubChem (CID 170184304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).