1-benzothiophene;ethane;propan-2-one

C13H18OS — CID 90838293

IUPAC1-benzothiophene;ethane;propan-2-one
SMILESCC.CC(C)=O.c1ccc2sccc2c1
InChIInChI=1S/C8H6S.C3H6O.C2H6/c1-2-4-8-7(3-1)5-6-9-8;1-3(2)4;1-2/h1-6H;1-2H3;1-2H3
InChIKeyVMDREOWKSMGEDC-UHFFFAOYSA-N
MW222.35 g/mol
LogP4.52
Rot. Bonds

About 1-benzothiophene;ethane;propan-2-one

1-benzothiophene;ethane;propan-2-one (PubChem CID 90838293) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is 1-benzothiophene;ethane;propan-2-one.

Molecular Properties

Compound Name1-benzothiophene;ethane;propan-2-one
PubChem CID90838293
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name1-benzothiophene;ethane;propan-2-one
SMILESCC.CC(C)=O.c1ccc2sccc2c1
InChIInChI=1S/C8H6S.C3H6O.C2H6/c1-2-4-8-7(3-1)5-6-9-8;1-3(2)4;1-2/h1-6H;1-2H3;1-2H3
InChIKeyVMDREOWKSMGEDC-UHFFFAOYSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-benzothiophene;ethane;propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzothiophene;ethane;pentan-2-one
CID 91163325
1-benzothiophene
CID 175697738
1-benzothiophene
CID 7221
1-benzothiophene;gadolinium;hydrochloride
CID 174939578
1-benzothiophene;N-hydroxy-N-propan-2-ylacetamide
CID 91126069
1-benzothiophene;propan-2-amine
CID 67916286
1-benzothiophene borate
CID 19601166
1-benzothiophene;thiophene
CID 67877268
1-benzothiophene;4-methoxy-4-oxobut-2-enoic acid
CID 175206367
1-benzothiophene;cyclopenta-1,3-diene
CID 145348127
methane;naphthalene;propan-2-one
CID 159038766
CID 174953800
CID 174953800

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene;ethane;propan-2-one?
The IUPAC name of 1-benzothiophene;ethane;propan-2-one (CID 90838293) is 1-benzothiophene;ethane;propan-2-one.
What is the SMILES notation for 1-benzothiophene;ethane;propan-2-one?
The canonical SMILES for 1-benzothiophene;ethane;propan-2-one is CC.CC(C)=O.c1ccc2sccc2c1.
What is the InChIKey of 1-benzothiophene;ethane;propan-2-one?
The InChIKey is VMDREOWKSMGEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6S.C3H6O.C2H6/c1-2-4-8-7(3-1)5-6-9-8;1-3(2)4;1-2/h1-6H;1-2H3;1-2H3.
What are the key properties of 1-benzothiophene;ethane;propan-2-one?
1-benzothiophene;ethane;propan-2-one has a molecular weight of 222.35 g/mol, XLogP of 4.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene;ethane;propan-2-one is sourced from PubChem (CID 90838293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).