ethane;1-methyl-4H-3,1-benzothiazin-2-one

C13H21NOS — CID 90782126

IUPACethane;1-methyl-4H-3,1-benzothiazin-2-one
SMILESCC.CC.CN1C(=O)SCc2ccccc21
InChIInChI=1S/C9H9NOS.2C2H6/c1-10-8-5-3-2-4-7(8)6-12-9(10)11;2*1-2/h2-5H,6H2,1H3;2*1-2H3
InChIKeyBQMFHKBBVDUDNU-UHFFFAOYSA-N
MW239.38 g/mol
LogP4.54
Rot. Bonds

About ethane;1-methyl-4H-3,1-benzothiazin-2-one

ethane;1-methyl-4H-3,1-benzothiazin-2-one (PubChem CID 90782126) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is ethane;1-methyl-4H-3,1-benzothiazin-2-one.

Molecular Properties

Compound Nameethane;1-methyl-4H-3,1-benzothiazin-2-one
PubChem CID90782126
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Nameethane;1-methyl-4H-3,1-benzothiazin-2-one
SMILESCC.CC.CN1C(=O)SCc2ccccc21
InChIInChI=1S/C9H9NOS.2C2H6/c1-10-8-5-3-2-4-7(8)6-12-9(10)11;2*1-2/h2-5H,6H2,1H3;2*1-2H3
InChIKeyBQMFHKBBVDUDNU-UHFFFAOYSA-N
XLogP4.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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;1-methyl-4H-3,1-benzothiazin-2-one?
The IUPAC name of ethane;1-methyl-4H-3,1-benzothiazin-2-one (CID 90782126) is ethane;1-methyl-4H-3,1-benzothiazin-2-one.
What is the SMILES notation for ethane;1-methyl-4H-3,1-benzothiazin-2-one?
The canonical SMILES for ethane;1-methyl-4H-3,1-benzothiazin-2-one is CC.CC.CN1C(=O)SCc2ccccc21.
What is the InChIKey of ethane;1-methyl-4H-3,1-benzothiazin-2-one?
The InChIKey is BQMFHKBBVDUDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS.2C2H6/c1-10-8-5-3-2-4-7(8)6-12-9(10)11;2*1-2/h2-5H,6H2,1H3;2*1-2H3.
What are the key properties of ethane;1-methyl-4H-3,1-benzothiazin-2-one?
ethane;1-methyl-4H-3,1-benzothiazin-2-one has a molecular weight of 239.38 g/mol, XLogP of 4.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4H-3,1-benzothiazin-2-one is sourced from PubChem (CID 90782126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).