butyl 1,3-oxathiolane-2-carboxylate

C8H14O3S — CID 23338930

IUPACbutyl 1,3-oxathiolane-2-carboxylate
SMILESCCCCOC(=O)C1OCCS1
InChIInChI=1S/C8H14O3S/c1-2-3-4-10-7(9)8-11-5-6-12-8/h8H,2-6H2,1H3
InChIKeyFDWDMXLBFBBPGI-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.42
Rot. Bonds4

About butyl 1,3-oxathiolane-2-carboxylate

butyl 1,3-oxathiolane-2-carboxylate (PubChem CID 23338930) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is butyl 1,3-oxathiolane-2-carboxylate.

Molecular Properties

Compound Namebutyl 1,3-oxathiolane-2-carboxylate
PubChem CID23338930
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Namebutyl 1,3-oxathiolane-2-carboxylate
SMILESCCCCOC(=O)C1OCCS1
InChIInChI=1S/C8H14O3S/c1-2-3-4-10-7(9)8-11-5-6-12-8/h8H,2-6H2,1H3
InChIKeyFDWDMXLBFBBPGI-UHFFFAOYSA-N
XLogP1.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-acetyloxy-2-propan-2-ylsulfanylacetate
CID 134936727
methyl (2S)-2-acetyloxy-2-butylsulfanylacetate
CID 134986034
1,4,7,10-Tetraoxa-13-thiacyclopentadecane-3,11,14-trione
CID 559653
methyl (2R,5R)-2-methyl-1,3-oxathiolane-5-carboxylate
CID 5325390
ethyl (2R)-2-methyl-1,3-oxathiolane-2-carboxylate
CID 5325392
Ethyl 2-methyl-1,3-oxathiolane-2-carboxylate
CID 21670268
Ethyl 1,3-oxathiolane-2-carboxylate
CID 11105666
(5-oxo-1,3-oxathiolan-2-yl)methyl Butanoate
CID 11206498
[(2R)-5-oxo-1,3-oxathiolan-2-yl]methyl butanoate
CID 11217955
Methyl 1,3-oxathiolane-2-carboxylate
CID 15554216
2-(Butoxymethyl)-1,3-oxathiolan-5-one
CID 22327971
Ethyl 5-iodo-1,3-oxathiolane-2-carboxylate
CID 22607109

Frequently Asked Questions

What is the IUPAC name of butyl 1,3-oxathiolane-2-carboxylate?
The IUPAC name of butyl 1,3-oxathiolane-2-carboxylate (CID 23338930) is butyl 1,3-oxathiolane-2-carboxylate.
What is the SMILES notation for butyl 1,3-oxathiolane-2-carboxylate?
The canonical SMILES for butyl 1,3-oxathiolane-2-carboxylate is CCCCOC(=O)C1OCCS1.
What is the InChIKey of butyl 1,3-oxathiolane-2-carboxylate?
The InChIKey is FDWDMXLBFBBPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-2-3-4-10-7(9)8-11-5-6-12-8/h8H,2-6H2,1H3.
What are the key properties of butyl 1,3-oxathiolane-2-carboxylate?
butyl 1,3-oxathiolane-2-carboxylate has a molecular weight of 190.26 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1,3-oxathiolane-2-carboxylate is sourced from PubChem (CID 23338930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).