bicyclo[3.1.0]hexa-1(6),2,4-triene;3-(4-methoxyphenyl)sulfanylpropyl propanoate

C19H22O3S — CID 174379997

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;3-(4-methoxyphenyl)sulfanylpropyl propanoate
SMILESCCC(=O)OCCCSc1ccc(OC)cc1.c1cc2cc-2c1
InChIInChI=1S/C13H18O3S.C6H4/c1-3-13(14)16-9-4-10-17-12-7-5-11(15-2)6-8-12;1-2-5-4-6(5)3-1/h5-8H,3-4,9-10H2,1-2H3;1-4H
InChIKeyWQCGBZSKUORJSH-UHFFFAOYSA-N
MW330.45 g/mol
LogP4.80
Rot. Bonds7

About bicyclo[3.1.0]hexa-1(6),2,4-triene;3-(4-methoxyphenyl)sulfanylpropyl propanoate

bicyclo[3.1.0]hexa-1(6),2,4-triene;3-(4-methoxyphenyl)sulfanylpropyl propanoate (PubChem CID 174379997) has the molecular formula C19H22O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;3-(4-methoxyphenyl)sulfanylpropyl propanoate.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;3-(4-methoxyphenyl)sulfanylpropyl propanoate
PubChem CID174379997
Molecular FormulaC19H22O3S
Molecular Weight330.45 g/mol
Exact Mass330.13
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;3-(4-methoxyphenyl)sulfanylpropyl propanoate
SMILESCCC(=O)OCCCSc1ccc(OC)cc1.c1cc2cc-2c1
InChIInChI=1S/C13H18O3S.C6H4/c1-3-13(14)16-9-4-10-17-12-7-5-11(15-2)6-8-12;1-2-5-4-6(5)3-1/h5-8H,3-4,9-10H2,1-2H3;1-4H
InChIKeyWQCGBZSKUORJSH-UHFFFAOYSA-N
XLogP4.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.80
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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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;3-(4-methoxyphenyl)sulfanylpropyl propanoate?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;3-(4-methoxyphenyl)sulfanylpropyl propanoate (CID 174379997) is bicyclo[3.1.0]hexa-1(6),2,4-triene;3-(4-methoxyphenyl)sulfanylpropyl propanoate.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;3-(4-methoxyphenyl)sulfanylpropyl propanoate?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;3-(4-methoxyphenyl)sulfanylpropyl propanoate is CCC(=O)OCCCSc1ccc(OC)cc1.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;3-(4-methoxyphenyl)sulfanylpropyl propanoate?
The InChIKey is WQCGBZSKUORJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S.C6H4/c1-3-13(14)16-9-4-10-17-12-7-5-11(15-2)6-8-12;1-2-5-4-6(5)3-1/h5-8H,3-4,9-10H2,1-2H3;1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;3-(4-methoxyphenyl)sulfanylpropyl propanoate?
bicyclo[3.1.0]hexa-1(6),2,4-triene;3-(4-methoxyphenyl)sulfanylpropyl propanoate has a molecular weight of 330.45 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;3-(4-methoxyphenyl)sulfanylpropyl propanoate is sourced from PubChem (CID 174379997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).