3-(1,4-dioxopentan-3-ylsulfanyl)-4-oxopentanal

C10H14O4S — CID 102082166

IUPAC3-(1,4-dioxopentan-3-ylsulfanyl)-4-oxopentanal
SMILESCC(=O)C(CC=O)SC(CC=O)C(C)=O
InChIInChI=1S/C10H14O4S/c1-7(13)9(3-5-11)15-10(4-6-12)8(2)14/h5-6,9-10H,3-4H2,1-2H3
InChIKeyUSMRFDQHCTZFGG-UHFFFAOYSA-N
MW230.28 g/mol
LogP0.81
Rot. Bonds8

About 3-(1,4-dioxopentan-3-ylsulfanyl)-4-oxopentanal

3-(1,4-dioxopentan-3-ylsulfanyl)-4-oxopentanal (PubChem CID 102082166) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is 3-(1,4-dioxopentan-3-ylsulfanyl)-4-oxopentanal.

Molecular Properties

Compound Name3-(1,4-dioxopentan-3-ylsulfanyl)-4-oxopentanal
PubChem CID102082166
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name3-(1,4-dioxopentan-3-ylsulfanyl)-4-oxopentanal
SMILESCC(=O)C(CC=O)SC(CC=O)C(C)=O
InChIInChI=1S/C10H14O4S/c1-7(13)9(3-5-11)15-10(4-6-12)8(2)14/h5-6,9-10H,3-4H2,1-2H3
InChIKeyUSMRFDQHCTZFGG-UHFFFAOYSA-N
XLogP0.81
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

S-(1,4-dioxoheptan-3-yl) ethanethioate
CID 71363968
(1-acetyloxy-3-oxopropyl) acetate
CID 88624567
3-aminosulfanyl-2,5-dioxopentanoic acid
CID 155688351
butan-2-one;3-methylbutanal
CID 158821469
5-oxopentane-1,1,3-tricarboxylic acid
CID 158569860
N-[(3S)-1,4-dioxopentan-3-yl]propanamide
CID 155017240
[(2S)-4-oxobutan-2-yl]carbamic acid
CID 91297255
(2R)-2-methyl-4-oxobutanoic acid
CID 76936806
methyl (2S)-2-methoxy-4-oxobutanoate
CID 130736035
N-heptyl-2-methylsulfanyl-4-oxobutanamide
CID 155243206
4,4-dimethyl-3-(2-oxoethyl)pentanoic acid
CID 174460032
3,4,5-trimethyl-7-oxooctanal
CID 87219709

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxopentan-3-ylsulfanyl)-4-oxopentanal?
The IUPAC name of 3-(1,4-dioxopentan-3-ylsulfanyl)-4-oxopentanal (CID 102082166) is 3-(1,4-dioxopentan-3-ylsulfanyl)-4-oxopentanal.
What is the SMILES notation for 3-(1,4-dioxopentan-3-ylsulfanyl)-4-oxopentanal?
The canonical SMILES for 3-(1,4-dioxopentan-3-ylsulfanyl)-4-oxopentanal is CC(=O)C(CC=O)SC(CC=O)C(C)=O.
What is the InChIKey of 3-(1,4-dioxopentan-3-ylsulfanyl)-4-oxopentanal?
The InChIKey is USMRFDQHCTZFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S/c1-7(13)9(3-5-11)15-10(4-6-12)8(2)14/h5-6,9-10H,3-4H2,1-2H3.
What are the key properties of 3-(1,4-dioxopentan-3-ylsulfanyl)-4-oxopentanal?
3-(1,4-dioxopentan-3-ylsulfanyl)-4-oxopentanal has a molecular weight of 230.28 g/mol, XLogP of 0.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxopentan-3-ylsulfanyl)-4-oxopentanal is sourced from PubChem (CID 102082166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).