butyl 3-(2-acetyloxy-3-prop-2-enoxypropyl)sulfanylpropanoate

C15H26O5S — CID 102524370

IUPACbutyl 3-(2-acetyloxy-3-prop-2-enoxypropyl)sulfanylpropanoate
SMILESC=CCOCC(CSCCC(=O)OCCCC)OC(C)=O
InChIInChI=1S/C15H26O5S/c1-4-6-9-19-15(17)7-10-21-12-14(20-13(3)16)11-18-8-5-2/h5,14H,2,4,6-12H2,1,3H3
InChIKeyNJNFNRPTSJODHE-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.59
Rot. Bonds13

About butyl 3-(2-acetyloxy-3-prop-2-enoxypropyl)sulfanylpropanoate

butyl 3-(2-acetyloxy-3-prop-2-enoxypropyl)sulfanylpropanoate (PubChem CID 102524370) has the molecular formula C15H26O5S and a molecular weight of 318.44 g/mol. Its IUPAC name is butyl 3-(2-acetyloxy-3-prop-2-enoxypropyl)sulfanylpropanoate.

Molecular Properties

Compound Namebutyl 3-(2-acetyloxy-3-prop-2-enoxypropyl)sulfanylpropanoate
PubChem CID102524370
Molecular FormulaC15H26O5S
Molecular Weight318.44 g/mol
Exact Mass318.15
IUPAC Namebutyl 3-(2-acetyloxy-3-prop-2-enoxypropyl)sulfanylpropanoate
SMILESC=CCOCC(CSCCC(=O)OCCCC)OC(C)=O
InChIInChI=1S/C15H26O5S/c1-4-6-9-19-15(17)7-10-21-12-14(20-13(3)16)11-18-8-5-2/h5,14H,2,4,6-12H2,1,3H3
InChIKeyNJNFNRPTSJODHE-UHFFFAOYSA-N
XLogP2.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-(2-acetyloxy-3-prop-2-enoxypropyl)sulfanylpropanoate?
The IUPAC name of butyl 3-(2-acetyloxy-3-prop-2-enoxypropyl)sulfanylpropanoate (CID 102524370) is butyl 3-(2-acetyloxy-3-prop-2-enoxypropyl)sulfanylpropanoate.
What is the SMILES notation for butyl 3-(2-acetyloxy-3-prop-2-enoxypropyl)sulfanylpropanoate?
The canonical SMILES for butyl 3-(2-acetyloxy-3-prop-2-enoxypropyl)sulfanylpropanoate is C=CCOCC(CSCCC(=O)OCCCC)OC(C)=O.
What is the InChIKey of butyl 3-(2-acetyloxy-3-prop-2-enoxypropyl)sulfanylpropanoate?
The InChIKey is NJNFNRPTSJODHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5S/c1-4-6-9-19-15(17)7-10-21-12-14(20-13(3)16)11-18-8-5-2/h5,14H,2,4,6-12H2,1,3H3.
What are the key properties of butyl 3-(2-acetyloxy-3-prop-2-enoxypropyl)sulfanylpropanoate?
butyl 3-(2-acetyloxy-3-prop-2-enoxypropyl)sulfanylpropanoate has a molecular weight of 318.44 g/mol, XLogP of 2.59, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2-acetyloxy-3-prop-2-enoxypropyl)sulfanylpropanoate is sourced from PubChem (CID 102524370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).