1,4-dithian-2-yl-(5-methyl-1-benzofuran-2-yl)methanone

C14H14O2S2 — CID 114725755

IUPAC1,4-dithian-2-yl-(5-methyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc2oc(C(=O)C3CSCCS3)cc2c1
InChIInChI=1S/C14H14O2S2/c1-9-2-3-11-10(6-9)7-12(16-11)14(15)13-8-17-4-5-18-13/h2-3,6-7,13H,4-5,8H2,1H3
InChIKeyFMYQTLHJRCRHEA-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.77
Rot. Bonds2

About 1,4-dithian-2-yl-(5-methyl-1-benzofuran-2-yl)methanone

1,4-dithian-2-yl-(5-methyl-1-benzofuran-2-yl)methanone (PubChem CID 114725755) has the molecular formula C14H14O2S2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1,4-dithian-2-yl-(5-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name1,4-dithian-2-yl-(5-methyl-1-benzofuran-2-yl)methanone
PubChem CID114725755
Molecular FormulaC14H14O2S2
Molecular Weight278.40 g/mol
Exact Mass278.04
IUPAC Name1,4-dithian-2-yl-(5-methyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc2oc(C(=O)C3CSCCS3)cc2c1
InChIInChI=1S/C14H14O2S2/c1-9-2-3-11-10(6-9)7-12(16-11)14(15)13-8-17-4-5-18-13/h2-3,6-7,13H,4-5,8H2,1H3
InChIKeyFMYQTLHJRCRHEA-UHFFFAOYSA-N
XLogP3.77
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,4-dithian-2-yl-(5-methyl-1-benzofuran-2-yl)methanone 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

azetidin-3-yl-(5-methyl-1-benzofuran-2-yl)methanone
CID 114736841
(3,5-dimethylcyclohexyl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 105105126
1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 15549614
2-methyl-3-(5-methyl-1-benzofuran-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792153
(4-ethylcyclohexyl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 114725432
[4-(aminomethyl)cyclohexyl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 114737007
[2-(aminomethyl)cyclohexyl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 114736859
(1,4-dimethylpiperazin-2-yl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 114725716
N-cyclopentyl-5-methyl-1-benzofuran-2-carboxamide
CID 17015654
1-(5-methyl-1-benzofuran-2-yl)prop-2-yn-1-one
CID 105108138
1,4-dithian-2-yl-(4-ethylphenyl)methanone
CID 79972415
N-cyclobutyl-N-(2-hydroxyethyl)-5-methyl-1-benzofuran-2-carboxamide
CID 102684442

Frequently Asked Questions

What is the IUPAC name of 1,4-dithian-2-yl-(5-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of 1,4-dithian-2-yl-(5-methyl-1-benzofuran-2-yl)methanone (CID 114725755) is 1,4-dithian-2-yl-(5-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for 1,4-dithian-2-yl-(5-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for 1,4-dithian-2-yl-(5-methyl-1-benzofuran-2-yl)methanone is Cc1ccc2oc(C(=O)C3CSCCS3)cc2c1.
What is the InChIKey of 1,4-dithian-2-yl-(5-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is FMYQTLHJRCRHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S2/c1-9-2-3-11-10(6-9)7-12(16-11)14(15)13-8-17-4-5-18-13/h2-3,6-7,13H,4-5,8H2,1H3.
What are the key properties of 1,4-dithian-2-yl-(5-methyl-1-benzofuran-2-yl)methanone?
1,4-dithian-2-yl-(5-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 278.40 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-yl-(5-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 114725755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).