2-propyl-1,3-dithiophen-2-ylpropane-1,3-dione

C14H14O2S2 — CID 132603517

IUPAC2-propyl-1,3-dithiophen-2-ylpropane-1,3-dione
SMILESCCCC(C(=O)c1cccs1)C(=O)c1cccs1
InChIInChI=1S/C14H14O2S2/c1-2-5-10(13(15)11-6-3-8-17-11)14(16)12-7-4-9-18-12/h3-4,6-10H,2,5H2,1H3
InChIKeyXNCDRYNEMUDIDA-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.29
Rot. Bonds6

About 2-propyl-1,3-dithiophen-2-ylpropane-1,3-dione

2-propyl-1,3-dithiophen-2-ylpropane-1,3-dione (PubChem CID 132603517) has the molecular formula C14H14O2S2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-propyl-1,3-dithiophen-2-ylpropane-1,3-dione.

Molecular Properties

Compound Name2-propyl-1,3-dithiophen-2-ylpropane-1,3-dione
PubChem CID132603517
Molecular FormulaC14H14O2S2
Molecular Weight278.40 g/mol
Exact Mass278.04
IUPAC Name2-propyl-1,3-dithiophen-2-ylpropane-1,3-dione
SMILESCCCC(C(=O)c1cccs1)C(=O)c1cccs1
InChIInChI=1S/C14H14O2S2/c1-2-5-10(13(15)11-6-3-8-17-11)14(16)12-7-4-9-18-12/h3-4,6-10H,2,5H2,1H3
InChIKeyXNCDRYNEMUDIDA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(thiophene-2-carbonyl)hexanoic acid
CID 69343472
2,3-dibutyl-1,4-dithiophen-2-ylbutane-1,4-dione
CID 3628681
4-oxo-2-(thiophene-2-carbonyl)heptanoic acid
CID 68665065
2-pyrrolidin-1-yl-1-thiophen-2-ylpentan-1-one
CID 71721462
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
3-methyl-1-thiophen-2-ylhexan-1-one
CID 62621869
ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate
CID 57214731
ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate
CID 98044566
1-thiophen-2-ylpropan-1-one
CID 26179
(1-oxo-1-phenylpentan-2-yl) thiophene-2-carboxylate
CID 175494828
2-methyl-1-thiophen-2-yldecane-1,3-dione
CID 61333341
3-butylsulfanyl-2-(butylsulfanylmethyl)-1-thiophen-2-ylpropan-1-one
CID 13468320

Frequently Asked Questions

What is the IUPAC name of 2-propyl-1,3-dithiophen-2-ylpropane-1,3-dione?
The IUPAC name of 2-propyl-1,3-dithiophen-2-ylpropane-1,3-dione (CID 132603517) is 2-propyl-1,3-dithiophen-2-ylpropane-1,3-dione.
What is the SMILES notation for 2-propyl-1,3-dithiophen-2-ylpropane-1,3-dione?
The canonical SMILES for 2-propyl-1,3-dithiophen-2-ylpropane-1,3-dione is CCCC(C(=O)c1cccs1)C(=O)c1cccs1.
What is the InChIKey of 2-propyl-1,3-dithiophen-2-ylpropane-1,3-dione?
The InChIKey is XNCDRYNEMUDIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S2/c1-2-5-10(13(15)11-6-3-8-17-11)14(16)12-7-4-9-18-12/h3-4,6-10H,2,5H2,1H3.
What are the key properties of 2-propyl-1,3-dithiophen-2-ylpropane-1,3-dione?
2-propyl-1,3-dithiophen-2-ylpropane-1,3-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 2-propyl-1,3-dithiophen-2-ylpropane-1,3-dione is sourced from PubChem (CID 132603517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).