(3,4-dimethylphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone

C15H20OS2 — CID 115386032

IUPAC(3,4-dimethylphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone
SMILESCCC1SCCSC1C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C15H20OS2/c1-4-13-15(18-8-7-17-13)14(16)12-6-5-10(2)11(3)9-12/h5-6,9,13,15H,4,7-8H2,1-3H3
InChIKeyBTDBBPZFOZVOFK-UHFFFAOYSA-N
MW280.46 g/mol
LogP4.11
Rot. Bonds3

About (3,4-dimethylphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone

(3,4-dimethylphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone (PubChem CID 115386032) has the molecular formula C15H20OS2 and a molecular weight of 280.46 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone
PubChem CID115386032
Molecular FormulaC15H20OS2
Molecular Weight280.46 g/mol
Exact Mass280.10
IUPAC Name(3,4-dimethylphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone
SMILESCCC1SCCSC1C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C15H20OS2/c1-4-13-15(18-8-7-17-13)14(16)12-6-5-10(2)11(3)9-12/h5-6,9,13,15H,4,7-8H2,1-3H3
InChIKeyBTDBBPZFOZVOFK-UHFFFAOYSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone?
The IUPAC name of (3,4-dimethylphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone (CID 115386032) is (3,4-dimethylphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone?
The canonical SMILES for (3,4-dimethylphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone is CCC1SCCSC1C(=O)c1ccc(C)c(C)c1.
What is the InChIKey of (3,4-dimethylphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone?
The InChIKey is BTDBBPZFOZVOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20OS2/c1-4-13-15(18-8-7-17-13)14(16)12-6-5-10(2)11(3)9-12/h5-6,9,13,15H,4,7-8H2,1-3H3.
What are the key properties of (3,4-dimethylphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone?
(3,4-dimethylphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone has a molecular weight of 280.46 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone is sourced from PubChem (CID 115386032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).