5-butyl-3,5-dimethylthiolane-2,4-dione

C10H16O2S — CID 90795208

IUPAC5-butyl-3,5-dimethylthiolane-2,4-dione
SMILESCCCCC1(C)SC(=O)C(C)C1=O
InChIInChI=1S/C10H16O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h7H,4-6H2,1-3H3
InChIKeyQXHRQWXIGFIWDZ-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.41
Rot. Bonds3

About 5-butyl-3,5-dimethylthiolane-2,4-dione

5-butyl-3,5-dimethylthiolane-2,4-dione (PubChem CID 90795208) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is 5-butyl-3,5-dimethylthiolane-2,4-dione.

Molecular Properties

Compound Name5-butyl-3,5-dimethylthiolane-2,4-dione
PubChem CID90795208
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Name5-butyl-3,5-dimethylthiolane-2,4-dione
SMILESCCCCC1(C)SC(=O)C(C)C1=O
InChIInChI=1S/C10H16O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h7H,4-6H2,1-3H3
InChIKeyQXHRQWXIGFIWDZ-UHFFFAOYSA-N
XLogP2.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-decyl-3,5-dimethylthiolane-2,4-dione
CID 91220304
5-[(4-chlorophenyl)methyl]-3,5-dimethylthiolane-2,4-dione
CID 91936477
4-[4-[(2,4-dimethyl-3,5-dioxothiolan-2-yl)methyl]phenyl]benzamide
CID 91935604
5-(3,7-dimethylundeca-2,6,10-trienyl)-3,5-dimethylthiolane-2,4-dione
CID 91237838
2-butyl-2,4-dimethyl-1,3-oxathiolan-5-one
CID 139877737
(5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one
CID 136502772
(5R)-5-hexyl-4,5-dimethylthiophen-2-one
CID 59131231
(5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one
CID 135449011
2-butyl-4,5-dimethyl-2-propan-2-yl-1,3-dioxolane
CID 91236207
(4R)-4-butyl-2,3,4-trimethylcyclohexan-1-one
CID 171562770
(4S)-2,2-dibutyl-4-(2-methylpropyl)oxetan-3-one
CID 134965703
(2R,4R)-2-tert-butyl-4-hexyl-4-methyl-1,3-oxathiolan-5-one
CID 11357372

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3,5-dimethylthiolane-2,4-dione?
The IUPAC name of 5-butyl-3,5-dimethylthiolane-2,4-dione (CID 90795208) is 5-butyl-3,5-dimethylthiolane-2,4-dione.
What is the SMILES notation for 5-butyl-3,5-dimethylthiolane-2,4-dione?
The canonical SMILES for 5-butyl-3,5-dimethylthiolane-2,4-dione is CCCCC1(C)SC(=O)C(C)C1=O.
What is the InChIKey of 5-butyl-3,5-dimethylthiolane-2,4-dione?
The InChIKey is QXHRQWXIGFIWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h7H,4-6H2,1-3H3.
What are the key properties of 5-butyl-3,5-dimethylthiolane-2,4-dione?
5-butyl-3,5-dimethylthiolane-2,4-dione has a molecular weight of 200.30 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3,5-dimethylthiolane-2,4-dione is sourced from PubChem (CID 90795208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).