propyl 3-propylsulfanylbutanoate

C10H20O2S — CID 88902575

IUPACpropyl 3-propylsulfanylbutanoate
SMILESCCCOC(=O)CC(C)SCCC
InChIInChI=1S/C10H20O2S/c1-4-6-12-10(11)8-9(3)13-7-5-2/h9H,4-8H2,1-3H3
InChIKeyUWSPQWXRPMGKIS-UHFFFAOYSA-N
MW204.33 g/mol
LogP2.86
Rot. Bonds7

About propyl 3-propylsulfanylbutanoate

propyl 3-propylsulfanylbutanoate (PubChem CID 88902575) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is propyl 3-propylsulfanylbutanoate.

Molecular Properties

Compound Namepropyl 3-propylsulfanylbutanoate
PubChem CID88902575
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Namepropyl 3-propylsulfanylbutanoate
SMILESCCCOC(=O)CC(C)SCCC
InChIInChI=1S/C10H20O2S/c1-4-6-12-10(11)8-9(3)13-7-5-2/h9H,4-8H2,1-3H3
InChIKeyUWSPQWXRPMGKIS-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

hex-3-enyl 3-propylsulfanylbutanoate
CID 54191495
3,3-dimethylbutan-2-yl 3-propylsulfanylbutanoate
CID 88944056
ethyl 3-octylsulfanylbutanoate
CID 101473802
3-propylsulfanylbutanehydrazide
CID 63582677
propyl 3-aminobutanoate
CID 43247954
ethyl 3-(3-methoxypropylsulfanyl)butanoate
CID 63856812
2-propylsulfanyloctan-4-one
CID 88902639
[3-(3-hexadecylsulfanylbutanoyloxy)-2,2-bis(3-hexadecylsulfanylbutanoyloxymethyl)propyl] 3-hexadecylsulfanylbutanoate
CID 19990209
methyl 3-nonylsulfanylbutanoate
CID 66115524
propyl 3-propoxybutanoate
CID 175273522
hexyl 3-acetylsulfanylbutanoate
CID 87907665
propyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate
CID 87087500

Frequently Asked Questions

What is the IUPAC name of propyl 3-propylsulfanylbutanoate?
The IUPAC name of propyl 3-propylsulfanylbutanoate (CID 88902575) is propyl 3-propylsulfanylbutanoate.
What is the SMILES notation for propyl 3-propylsulfanylbutanoate?
The canonical SMILES for propyl 3-propylsulfanylbutanoate is CCCOC(=O)CC(C)SCCC.
What is the InChIKey of propyl 3-propylsulfanylbutanoate?
The InChIKey is UWSPQWXRPMGKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-4-6-12-10(11)8-9(3)13-7-5-2/h9H,4-8H2,1-3H3.
What are the key properties of propyl 3-propylsulfanylbutanoate?
propyl 3-propylsulfanylbutanoate has a molecular weight of 204.33 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-propylsulfanylbutanoate is sourced from PubChem (CID 88902575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).