1-methyl-2-methylidene-5H-2λ4,1-benzothiazepine

C11H13NS — CID 59272602

IUPAC1-methyl-2-methylidene-5H-2λ4,1-benzothiazepine
SMILESC=S1C=CCc2ccccc2N1C
InChIInChI=1S/C11H13NS/c1-12-11-8-4-3-6-10(11)7-5-9-13(12)2/h3-6,8-9H,2,7H2,1H3
InChIKeyIKJFNSKXODUZMV-UHFFFAOYSA-N
MW191.30 g/mol
LogP2.81
Rot. Bonds

About 1-methyl-2-methylidene-5H-2λ4,1-benzothiazepine

1-methyl-2-methylidene-5H-2λ4,1-benzothiazepine (PubChem CID 59272602) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 1-methyl-2-methylidene-5H-2λ4,1-benzothiazepine.

Molecular Properties

Compound Name1-methyl-2-methylidene-5H-2λ4,1-benzothiazepine
PubChem CID59272602
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name1-methyl-2-methylidene-5H-2λ4,1-benzothiazepine
SMILESC=S1C=CCc2ccccc2N1C
InChIInChI=1S/C11H13NS/c1-12-11-8-4-3-6-10(11)7-5-9-13(12)2/h3-6,8-9H,2,7H2,1H3
InChIKeyIKJFNSKXODUZMV-UHFFFAOYSA-N
XLogP2.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-methylidene-5H-2λ4,1-benzothiazepine?
The IUPAC name of 1-methyl-2-methylidene-5H-2λ4,1-benzothiazepine (CID 59272602) is 1-methyl-2-methylidene-5H-2λ4,1-benzothiazepine.
What is the SMILES notation for 1-methyl-2-methylidene-5H-2λ4,1-benzothiazepine?
The canonical SMILES for 1-methyl-2-methylidene-5H-2λ4,1-benzothiazepine is C=S1C=CCc2ccccc2N1C.
What is the InChIKey of 1-methyl-2-methylidene-5H-2λ4,1-benzothiazepine?
The InChIKey is IKJFNSKXODUZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-12-11-8-4-3-6-10(11)7-5-9-13(12)2/h3-6,8-9H,2,7H2,1H3.
What are the key properties of 1-methyl-2-methylidene-5H-2λ4,1-benzothiazepine?
1-methyl-2-methylidene-5H-2λ4,1-benzothiazepine has a molecular weight of 191.30 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-methylidene-5H-2λ4,1-benzothiazepine is sourced from PubChem (CID 59272602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).