5-methyl-2-benzothiepine

C11H10S — CID 171650896

IUPAC5-methyl-2-benzothiepine
SMILESCC1=c2ccccc2=CSC=C1
InChIInChI=1S/C11H10S/c1-9-6-7-12-8-10-4-2-3-5-11(9)10/h2-8H,1H3
InChIKeySQUZPBRFKGYHTE-UHFFFAOYSA-N
MW174.27 g/mol
LogP1.86
Rot. Bonds

About 5-methyl-2-benzothiepine

5-methyl-2-benzothiepine (PubChem CID 171650896) has the molecular formula C11H10S and a molecular weight of 174.27 g/mol. Its IUPAC name is 5-methyl-2-benzothiepine.

Molecular Properties

Compound Name5-methyl-2-benzothiepine
PubChem CID171650896
Molecular FormulaC11H10S
Molecular Weight174.27 g/mol
Exact Mass174.05
IUPAC Name5-methyl-2-benzothiepine
SMILESCC1=c2ccccc2=CSC=C1
InChIInChI=1S/C11H10S/c1-9-6-7-12-8-10-4-2-3-5-11(9)10/h2-8H,1H3
InChIKeySQUZPBRFKGYHTE-UHFFFAOYSA-N
XLogP1.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

benzo[d][2]benzothiepine
CID 610904
5-methyl-8H-benzo[7]annulene
CID 142246381
2-benzothiepine
CID 23288949
4-propan-2-yl-2,3-benzodithiine
CID 169267016
3,7-dimethyl-4-(2-methylphenyl)cyclohepta-1,3,5-triene
CID 143691783
2,3-benzodithiine-4-carbaldehyde
CID 123693010
1-methyl-2H-indene
CID 59944755
1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)-2-methylbenzene
CID 143793879
methanethiol;1-methyl-2,3-dihydronaphthalene
CID 143782367
8-methyl-8H-cyclohepta[b]naphthalene-5,11-dione
CID 142086620
bicyclo[4.2.0]octa-1,3,5,7-tetraene;prop-1-ene
CID 174841145
2,5-dimethylthiophene;naphthalene
CID 91607393

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-benzothiepine?
The IUPAC name of 5-methyl-2-benzothiepine (CID 171650896) is 5-methyl-2-benzothiepine.
What is the SMILES notation for 5-methyl-2-benzothiepine?
The canonical SMILES for 5-methyl-2-benzothiepine is CC1=c2ccccc2=CSC=C1.
What is the InChIKey of 5-methyl-2-benzothiepine?
The InChIKey is SQUZPBRFKGYHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10S/c1-9-6-7-12-8-10-4-2-3-5-11(9)10/h2-8H,1H3.
What are the key properties of 5-methyl-2-benzothiepine?
5-methyl-2-benzothiepine has a molecular weight of 174.27 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-benzothiepine is sourced from PubChem (CID 171650896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).