3-methyl-1,5-dithiophen-2-ylpentane-1,5-dione

C14H14O2S2 — CID 1355283

IUPAC3-methyl-1,5-dithiophen-2-ylpentane-1,5-dione
SMILESCC(CC(=O)c1cccs1)CC(=O)c1cccs1
InChIInChI=1S/C14H14O2S2/c1-10(8-11(15)13-4-2-6-17-13)9-12(16)14-5-3-7-18-14/h2-7,10H,8-9H2,1H3
InChIKeyDXRYURZGJQIDLW-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.29
Rot. Bonds6

About 3-methyl-1,5-dithiophen-2-ylpentane-1,5-dione

3-methyl-1,5-dithiophen-2-ylpentane-1,5-dione (PubChem CID 1355283) has the molecular formula C14H14O2S2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-methyl-1,5-dithiophen-2-ylpentane-1,5-dione.

Molecular Properties

Compound Name3-methyl-1,5-dithiophen-2-ylpentane-1,5-dione
PubChem CID1355283
Molecular FormulaC14H14O2S2
Molecular Weight278.40 g/mol
Exact Mass278.04
IUPAC Name3-methyl-1,5-dithiophen-2-ylpentane-1,5-dione
SMILESCC(CC(=O)c1cccs1)CC(=O)c1cccs1
InChIInChI=1S/C14H14O2S2/c1-10(8-11(15)13-4-2-6-17-13)9-12(16)14-5-3-7-18-14/h2-7,10H,8-9H2,1H3
InChIKeyDXRYURZGJQIDLW-UHFFFAOYSA-N
XLogP4.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,5-dithiophen-2-ylpentane-1,5-dione?
The IUPAC name of 3-methyl-1,5-dithiophen-2-ylpentane-1,5-dione (CID 1355283) is 3-methyl-1,5-dithiophen-2-ylpentane-1,5-dione.
What is the SMILES notation for 3-methyl-1,5-dithiophen-2-ylpentane-1,5-dione?
The canonical SMILES for 3-methyl-1,5-dithiophen-2-ylpentane-1,5-dione is CC(CC(=O)c1cccs1)CC(=O)c1cccs1.
What is the InChIKey of 3-methyl-1,5-dithiophen-2-ylpentane-1,5-dione?
The InChIKey is DXRYURZGJQIDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S2/c1-10(8-11(15)13-4-2-6-17-13)9-12(16)14-5-3-7-18-14/h2-7,10H,8-9H2,1H3.
What are the key properties of 3-methyl-1,5-dithiophen-2-ylpentane-1,5-dione?
3-methyl-1,5-dithiophen-2-ylpentane-1,5-dione has a molecular weight of 278.40 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,5-dithiophen-2-ylpentane-1,5-dione is sourced from PubChem (CID 1355283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).