ethane;3-methyl-1,1-dioxo-1,3-benzothiazol-2-one

C12H19NO3S — CID 91272415

IUPACethane;3-methyl-1,1-dioxo-1,3-benzothiazol-2-one
SMILESCC.CC.CN1C(=O)S(=O)(=O)c2ccccc21
InChIInChI=1S/C8H7NO3S.2C2H6/c1-9-6-4-2-3-5-7(6)13(11,12)8(9)10;2*1-2/h2-5H,1H3;2*1-2H3
InChIKeyRBTMIWHFAAVXPS-UHFFFAOYSA-N
MW257.35 g/mol
LogP3.08
Rot. Bonds

About ethane;3-methyl-1,1-dioxo-1,3-benzothiazol-2-one

ethane;3-methyl-1,1-dioxo-1,3-benzothiazol-2-one (PubChem CID 91272415) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is ethane;3-methyl-1,1-dioxo-1,3-benzothiazol-2-one.

Molecular Properties

Compound Nameethane;3-methyl-1,1-dioxo-1,3-benzothiazol-2-one
PubChem CID91272415
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Nameethane;3-methyl-1,1-dioxo-1,3-benzothiazol-2-one
SMILESCC.CC.CN1C(=O)S(=O)(=O)c2ccccc21
InChIInChI=1S/C8H7NO3S.2C2H6/c1-9-6-4-2-3-5-7(6)13(11,12)8(9)10;2*1-2/h2-5H,1H3;2*1-2H3
InChIKeyRBTMIWHFAAVXPS-UHFFFAOYSA-N
XLogP3.08
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-1,1-dioxo-1,3-benzothiazol-2-one?
The IUPAC name of ethane;3-methyl-1,1-dioxo-1,3-benzothiazol-2-one (CID 91272415) is ethane;3-methyl-1,1-dioxo-1,3-benzothiazol-2-one.
What is the SMILES notation for ethane;3-methyl-1,1-dioxo-1,3-benzothiazol-2-one?
The canonical SMILES for ethane;3-methyl-1,1-dioxo-1,3-benzothiazol-2-one is CC.CC.CN1C(=O)S(=O)(=O)c2ccccc21.
What is the InChIKey of ethane;3-methyl-1,1-dioxo-1,3-benzothiazol-2-one?
The InChIKey is RBTMIWHFAAVXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S.2C2H6/c1-9-6-4-2-3-5-7(6)13(11,12)8(9)10;2*1-2/h2-5H,1H3;2*1-2H3.
What are the key properties of ethane;3-methyl-1,1-dioxo-1,3-benzothiazol-2-one?
ethane;3-methyl-1,1-dioxo-1,3-benzothiazol-2-one has a molecular weight of 257.35 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-1,1-dioxo-1,3-benzothiazol-2-one is sourced from PubChem (CID 91272415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).