2-butyl-2,4-dimethyl-1,3-oxathiolan-5-one

C9H16O2S — CID 139877737

IUPAC2-butyl-2,4-dimethyl-1,3-oxathiolan-5-one
SMILESCCCCC1(C)OC(=O)C(C)S1
InChIInChI=1S/C9H16O2S/c1-4-5-6-9(3)11-8(10)7(2)12-9/h7H,4-6H2,1-3H3
InChIKeyGNYSVPXPESRMRL-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.57
Rot. Bonds3

About 2-butyl-2,4-dimethyl-1,3-oxathiolan-5-one

2-butyl-2,4-dimethyl-1,3-oxathiolan-5-one (PubChem CID 139877737) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 2-butyl-2,4-dimethyl-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name2-butyl-2,4-dimethyl-1,3-oxathiolan-5-one
PubChem CID139877737
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name2-butyl-2,4-dimethyl-1,3-oxathiolan-5-one
SMILESCCCCC1(C)OC(=O)C(C)S1
InChIInChI=1S/C9H16O2S/c1-4-5-6-9(3)11-8(10)7(2)12-9/h7H,4-6H2,1-3H3
InChIKeyGNYSVPXPESRMRL-UHFFFAOYSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dimethyl-2-propyl-1,3-oxathiolan-5-one
CID 139877740
2-ethyl-2-heptyl-4-methyl-1,3-oxathiolan-5-one
CID 139877751
2,4-dimethyl-5-oxo-1,3-oxathiolane-2-carboxylic acid
CID 23262139
5-butyl-3,5-dimethylthiolane-2,4-dione
CID 90795208
(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351
2-butyl-2-hydroxy-1,3-dioxolane-4,5-dione
CID 139899991
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
2-butyl-2-methyl-1,3-benzoxathiole
CID 13331329
(3R,3aS,6S)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 156623899
2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione
CID 129229049
2-butyl-4,5-dimethyl-2-propan-2-yl-1,3-dioxolane
CID 91236207
2-amino-5-butyl-5-methyl-1,3-oxazol-4-one
CID 131091998

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2,4-dimethyl-1,3-oxathiolan-5-one?
The IUPAC name of 2-butyl-2,4-dimethyl-1,3-oxathiolan-5-one (CID 139877737) is 2-butyl-2,4-dimethyl-1,3-oxathiolan-5-one.
What is the SMILES notation for 2-butyl-2,4-dimethyl-1,3-oxathiolan-5-one?
The canonical SMILES for 2-butyl-2,4-dimethyl-1,3-oxathiolan-5-one is CCCCC1(C)OC(=O)C(C)S1.
What is the InChIKey of 2-butyl-2,4-dimethyl-1,3-oxathiolan-5-one?
The InChIKey is GNYSVPXPESRMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-4-5-6-9(3)11-8(10)7(2)12-9/h7H,4-6H2,1-3H3.
What are the key properties of 2-butyl-2,4-dimethyl-1,3-oxathiolan-5-one?
2-butyl-2,4-dimethyl-1,3-oxathiolan-5-one has a molecular weight of 188.29 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2,4-dimethyl-1,3-oxathiolan-5-one is sourced from PubChem (CID 139877737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).