2-methyl-3-methylidene-1H-3λ4,2-benzothiazepine

C11H13NS — CID 59272603

IUPAC2-methyl-3-methylidene-1H-3λ4,2-benzothiazepine
SMILESC=S1C=Cc2ccccc2CN1C
InChIInChI=1S/C11H13NS/c1-12-9-11-6-4-3-5-10(11)7-8-13(12)2/h3-8H,2,9H2,1H3
InChIKeyLSZJFHBJWWDLTQ-UHFFFAOYSA-N
MW191.30 g/mol
LogP2.72
Rot. Bonds

About 2-methyl-3-methylidene-1H-3λ4,2-benzothiazepine

2-methyl-3-methylidene-1H-3λ4,2-benzothiazepine (PubChem CID 59272603) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 2-methyl-3-methylidene-1H-3λ4,2-benzothiazepine.

Molecular Properties

Compound Name2-methyl-3-methylidene-1H-3λ4,2-benzothiazepine
PubChem CID59272603
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name2-methyl-3-methylidene-1H-3λ4,2-benzothiazepine
SMILESC=S1C=Cc2ccccc2CN1C
InChIInChI=1S/C11H13NS/c1-12-9-11-6-4-3-5-10(11)7-8-13(12)2/h3-8H,2,9H2,1H3
InChIKeyLSZJFHBJWWDLTQ-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-methylidene-3H-1,2-benzothiazole
CID 87152546
2-methyl-1H-isoquinoline;hydrochloride
CID 173000656
2-methyl-1,3-dihydro-2-benzazepine
CID 10898976
N-methyl-1H-isoquinolin-2-amine
CID 89267020
2,3-dimethyl-1-methylidene-4H-1λ4,2,3-benzothiadiazine
CID 59165072
azane;(3Z,5Z)-3,4-bis(ethenyl)-2-methyl-1H-2-benzazocine
CID 142611226
ethane;2-propan-2-yl-1H-isoquinoline;yttrium
CID 160548203
2-tert-butyl-1,3-dihydro-2-benzazepine
CID 11008979
1-methyl-2-methylidene-5H-2λ4,1-benzothiazepine
CID 59272602
2-tetradecyl-1H-isoquinoline
CID 67229467
1-(1H-isoquinolin-2-yl)prop-1-en-1-ol
CID 67836198
2-methyl-1H-isoquinoline;1-methyl-2H-quinoline
CID 161281450

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylidene-1H-3λ4,2-benzothiazepine?
The IUPAC name of 2-methyl-3-methylidene-1H-3λ4,2-benzothiazepine (CID 59272603) is 2-methyl-3-methylidene-1H-3λ4,2-benzothiazepine.
What is the SMILES notation for 2-methyl-3-methylidene-1H-3λ4,2-benzothiazepine?
The canonical SMILES for 2-methyl-3-methylidene-1H-3λ4,2-benzothiazepine is C=S1C=Cc2ccccc2CN1C.
What is the InChIKey of 2-methyl-3-methylidene-1H-3λ4,2-benzothiazepine?
The InChIKey is LSZJFHBJWWDLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-12-9-11-6-4-3-5-10(11)7-8-13(12)2/h3-8H,2,9H2,1H3.
What are the key properties of 2-methyl-3-methylidene-1H-3λ4,2-benzothiazepine?
2-methyl-3-methylidene-1H-3λ4,2-benzothiazepine has a molecular weight of 191.30 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylidene-1H-3λ4,2-benzothiazepine is sourced from PubChem (CID 59272603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).