4-(sulfanylmethylsulfanyl)cyclopentane-1,3-dione

C6H8O2S2 — CID 89255747

IUPAC4-(sulfanylmethylsulfanyl)cyclopentane-1,3-dione
SMILESO=C1CC(=O)C(SCS)C1
InChIInChI=1S/C6H8O2S2/c7-4-1-5(8)6(2-4)10-3-9/h6,9H,1-3H2
InChIKeyZWNSXMKEVYUCHS-UHFFFAOYSA-N
MW176.26 g/mol
LogP0.91
Rot. Bonds2

About 4-(sulfanylmethylsulfanyl)cyclopentane-1,3-dione

4-(sulfanylmethylsulfanyl)cyclopentane-1,3-dione (PubChem CID 89255747) has the molecular formula C6H8O2S2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 4-(sulfanylmethylsulfanyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-(sulfanylmethylsulfanyl)cyclopentane-1,3-dione
PubChem CID89255747
Molecular FormulaC6H8O2S2
Molecular Weight176.26 g/mol
Exact Mass176.00
IUPAC Name4-(sulfanylmethylsulfanyl)cyclopentane-1,3-dione
SMILESO=C1CC(=O)C(SCS)C1
InChIInChI=1S/C6H8O2S2/c7-4-1-5(8)6(2-4)10-3-9/h6,9H,1-3H2
InChIKeyZWNSXMKEVYUCHS-UHFFFAOYSA-N
XLogP0.91
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-oxopentylsulfanyl)cyclopentane-1,3-dione
CID 176677309
1-[9-(2,4-dioxocyclopentyl)sulfanylnonyl]-3-[(2R)-3-oxopentan-2-yl]urea
CID 159666001
3-methylidene-4-methylsulfanylcyclopentan-1-one
CID 134255739
6-(2,4-dioxocyclopentyl)sulfanyl-N-methyl-N-[1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide
CID 67989749
2,3-diacetyloxypropyl 5-(2,4-dioxocyclopentyl)sulfanyl-4,5-dioxopentanoate
CID 20654311
(2S)-N-[3-(dimethylamino)propyl]-2-[6-(2,4-dioxocyclopentyl)sulfanylhexanoyl-methylamino]-N'-methylbutanediamide
CID 118461670
(4R)-4-hexylcyclopentane-1,3-dione
CID 162980596
heptanoic acid;4-hydroxycyclopentane-1,3-dione
CID 19367742
4-[3-(3-carboxypropylsulfanyl)-2,5-dioxocyclopentyl]butanoic acid
CID 130198008
5-(dimethoxymethyl)cyclohexane-1,3-dione
CID 19347799
5-(3-methylsulfanylpropyl)cyclohexane-1,3-dione
CID 154149078
(9aR)-4,6,7,8,9,9a-hexahydroquinolizine-1,3-dione
CID 124679495

Frequently Asked Questions

What is the IUPAC name of 4-(sulfanylmethylsulfanyl)cyclopentane-1,3-dione?
The IUPAC name of 4-(sulfanylmethylsulfanyl)cyclopentane-1,3-dione (CID 89255747) is 4-(sulfanylmethylsulfanyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-(sulfanylmethylsulfanyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-(sulfanylmethylsulfanyl)cyclopentane-1,3-dione is O=C1CC(=O)C(SCS)C1.
What is the InChIKey of 4-(sulfanylmethylsulfanyl)cyclopentane-1,3-dione?
The InChIKey is ZWNSXMKEVYUCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2S2/c7-4-1-5(8)6(2-4)10-3-9/h6,9H,1-3H2.
What are the key properties of 4-(sulfanylmethylsulfanyl)cyclopentane-1,3-dione?
4-(sulfanylmethylsulfanyl)cyclopentane-1,3-dione has a molecular weight of 176.26 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(sulfanylmethylsulfanyl)cyclopentane-1,3-dione is sourced from PubChem (CID 89255747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).