5-methyl-2,3,4,5-tetrahydro-1-benzothiepine

C11H14S — CID 19935526

IUPAC5-methyl-2,3,4,5-tetrahydro-1-benzothiepine
SMILESCC1CCCSc2ccccc21
InChIInChI=1S/C11H14S/c1-9-5-4-8-12-11-7-3-2-6-10(9)11/h2-3,6-7,9H,4-5,8H2,1H3
InChIKeyGDJGCKFMVKHAEP-UHFFFAOYSA-N
MW178.30 g/mol
LogP3.68
Rot. Bonds

About 5-methyl-2,3,4,5-tetrahydro-1-benzothiepine

5-methyl-2,3,4,5-tetrahydro-1-benzothiepine (PubChem CID 19935526) has the molecular formula C11H14S and a molecular weight of 178.30 g/mol. Its IUPAC name is 5-methyl-2,3,4,5-tetrahydro-1-benzothiepine.

Molecular Properties

Compound Name5-methyl-2,3,4,5-tetrahydro-1-benzothiepine
PubChem CID19935526
Molecular FormulaC11H14S
Molecular Weight178.30 g/mol
Exact Mass178.08
IUPAC Name5-methyl-2,3,4,5-tetrahydro-1-benzothiepine
SMILESCC1CCCSc2ccccc21
InChIInChI=1S/C11H14S/c1-9-5-4-8-12-11-7-3-2-6-10(9)11/h2-3,6-7,9H,4-5,8H2,1H3
InChIKeyGDJGCKFMVKHAEP-UHFFFAOYSA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,3,4,5-tetrahydro-1-benzothiepine?
The IUPAC name of 5-methyl-2,3,4,5-tetrahydro-1-benzothiepine (CID 19935526) is 5-methyl-2,3,4,5-tetrahydro-1-benzothiepine.
What is the SMILES notation for 5-methyl-2,3,4,5-tetrahydro-1-benzothiepine?
The canonical SMILES for 5-methyl-2,3,4,5-tetrahydro-1-benzothiepine is CC1CCCSc2ccccc21.
What is the InChIKey of 5-methyl-2,3,4,5-tetrahydro-1-benzothiepine?
The InChIKey is GDJGCKFMVKHAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S/c1-9-5-4-8-12-11-7-3-2-6-10(9)11/h2-3,6-7,9H,4-5,8H2,1H3.
What are the key properties of 5-methyl-2,3,4,5-tetrahydro-1-benzothiepine?
5-methyl-2,3,4,5-tetrahydro-1-benzothiepine has a molecular weight of 178.30 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3,4,5-tetrahydro-1-benzothiepine is sourced from PubChem (CID 19935526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).