4-(2-oxopentylsulfanyl)cyclopentane-1,3-dione

C10H14O3S — CID 176677309

IUPAC4-(2-oxopentylsulfanyl)cyclopentane-1,3-dione
SMILESCCCC(=O)CSC1CC(=O)CC1=O
InChIInChI=1S/C10H14O3S/c1-2-3-7(11)6-14-10-5-8(12)4-9(10)13/h10H,2-6H2,1H3
InChIKeyVPDQFXJWHXWPNA-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.39
Rot. Bonds5

About 4-(2-oxopentylsulfanyl)cyclopentane-1,3-dione

4-(2-oxopentylsulfanyl)cyclopentane-1,3-dione (PubChem CID 176677309) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 4-(2-oxopentylsulfanyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-(2-oxopentylsulfanyl)cyclopentane-1,3-dione
PubChem CID176677309
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name4-(2-oxopentylsulfanyl)cyclopentane-1,3-dione
SMILESCCCC(=O)CSC1CC(=O)CC1=O
InChIInChI=1S/C10H14O3S/c1-2-3-7(11)6-14-10-5-8(12)4-9(10)13/h10H,2-6H2,1H3
InChIKeyVPDQFXJWHXWPNA-UHFFFAOYSA-N
XLogP1.39
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.39
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

4-(sulfanylmethylsulfanyl)cyclopentane-1,3-dione
CID 89255747
1-cyclopentylsulfanylpentan-2-one
CID 63115613
1-[9-(2,4-dioxocyclopentyl)sulfanylnonyl]-3-[(2R)-3-oxopentan-2-yl]urea
CID 159666001
heptanoic acid;4-hydroxycyclopentane-1,3-dione
CID 19367742
1-(3-methylbutylsulfanyl)pentan-2-one
CID 107752833
3-ethyl-1-(2-oxopentyl)piperidin-4-one
CID 114509766
2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylacetic acid
CID 43638328
6-(2,4-dioxocyclopentyl)sulfanyl-N-methyl-N-[1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide
CID 67989749
2-butanoylcyclopentane-1,3-dione
CID 18504539
(5R)-7-oxo-3-(2-oxopentylsulfanyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70434554
1-(4-chlorophenyl)sulfanylpentan-2-one
CID 62041671
1-(4-fluorophenyl)sulfanylpentan-2-one
CID 62043404

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxopentylsulfanyl)cyclopentane-1,3-dione?
The IUPAC name of 4-(2-oxopentylsulfanyl)cyclopentane-1,3-dione (CID 176677309) is 4-(2-oxopentylsulfanyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-(2-oxopentylsulfanyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-(2-oxopentylsulfanyl)cyclopentane-1,3-dione is CCCC(=O)CSC1CC(=O)CC1=O.
What is the InChIKey of 4-(2-oxopentylsulfanyl)cyclopentane-1,3-dione?
The InChIKey is VPDQFXJWHXWPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-2-3-7(11)6-14-10-5-8(12)4-9(10)13/h10H,2-6H2,1H3.
What are the key properties of 4-(2-oxopentylsulfanyl)cyclopentane-1,3-dione?
4-(2-oxopentylsulfanyl)cyclopentane-1,3-dione has a molecular weight of 214.29 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxopentylsulfanyl)cyclopentane-1,3-dione is sourced from PubChem (CID 176677309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).