butyl 3-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]propanoate

C12H20O5S — CID 118389509

IUPACbutyl 3-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]propanoate
SMILESCCCCOC(=O)CCSCCC1COC(=O)O1
InChIInChI=1S/C12H20O5S/c1-2-3-6-15-11(13)5-8-18-7-4-10-9-16-12(14)17-10/h10H,2-9H2,1H3
InChIKeyBWMQEKSLYAOXCC-UHFFFAOYSA-N
MW276.35 g/mol
LogP2.38
Rot. Bonds9

About butyl 3-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]propanoate

butyl 3-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]propanoate (PubChem CID 118389509) has the molecular formula C12H20O5S and a molecular weight of 276.35 g/mol. Its IUPAC name is butyl 3-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]propanoate.

Molecular Properties

Compound Namebutyl 3-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]propanoate
PubChem CID118389509
Molecular FormulaC12H20O5S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Namebutyl 3-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]propanoate
SMILESCCCCOC(=O)CCSCCC1COC(=O)O1
InChIInChI=1S/C12H20O5S/c1-2-3-6-15-11(13)5-8-18-7-4-10-9-16-12(14)17-10/h10H,2-9H2,1H3
InChIKeyBWMQEKSLYAOXCC-UHFFFAOYSA-N
XLogP2.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-acetyloxy-1,3-oxathiolan-2-yl)methyl Butanoate
CID 11379646
[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-methoxycarbonyloxythiolan-2-yl] acetate
CID 175035699
[(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl butanoate
CID 86306638
Butyl 3-{[2-(acetyloxy)-3-isopropoxypropyl]sulfanyl}propanoate
CID 102524368
(R)-2-[(R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-1,3-oxathiolan-5-one
CID 139076898
[2-(Acetyloxymethyl)-5-ethoxy-1,3-oxathiolan-2-yl]methyl acetate
CID 178326402
S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate
CID 10261930
[(2R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl butanoate
CID 11390993
S-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] ethanethioate
CID 13923876
Thieno[3,4-d]-1,3-dioxol-4-ol, tetrahydro-2,2-dimethyl-, 4-acetate, (3aR,6aS)-
CID 16735502
S-[(2-oxo-1,3-dioxolan-4-yl)methyl] ethanethioate
CID 20233083
1-{[(1,3-Dioxolan-2-yl)methyl]sulfanyl}-3-oxobutan-2-yl acetate
CID 20443239

Frequently Asked Questions

What is the IUPAC name of butyl 3-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]propanoate?
The IUPAC name of butyl 3-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]propanoate (CID 118389509) is butyl 3-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]propanoate.
What is the SMILES notation for butyl 3-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]propanoate?
The canonical SMILES for butyl 3-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]propanoate is CCCCOC(=O)CCSCCC1COC(=O)O1.
What is the InChIKey of butyl 3-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]propanoate?
The InChIKey is BWMQEKSLYAOXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5S/c1-2-3-6-15-11(13)5-8-18-7-4-10-9-16-12(14)17-10/h10H,2-9H2,1H3.
What are the key properties of butyl 3-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]propanoate?
butyl 3-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]propanoate has a molecular weight of 276.35 g/mol, XLogP of 2.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]propanoate is sourced from PubChem (CID 118389509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).