propyl 2-(4-butanoylphenyl)sulfanylpropanoate

C16H22O3S — CID 82164649

IUPACpropyl 2-(4-butanoylphenyl)sulfanylpropanoate
SMILESCCCOC(=O)C(C)Sc1ccc(C(=O)CCC)cc1
InChIInChI=1S/C16H22O3S/c1-4-6-15(17)13-7-9-14(10-8-13)20-12(3)16(18)19-11-5-2/h7-10,12H,4-6,11H2,1-3H3
InChIKeyIVROQTLDPZRLEF-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.10
Rot. Bonds8

About propyl 2-(4-butanoylphenyl)sulfanylpropanoate

propyl 2-(4-butanoylphenyl)sulfanylpropanoate (PubChem CID 82164649) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is propyl 2-(4-butanoylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Namepropyl 2-(4-butanoylphenyl)sulfanylpropanoate
PubChem CID82164649
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Namepropyl 2-(4-butanoylphenyl)sulfanylpropanoate
SMILESCCCOC(=O)C(C)Sc1ccc(C(=O)CCC)cc1
InChIInChI=1S/C16H22O3S/c1-4-6-15(17)13-7-9-14(10-8-13)20-12(3)16(18)19-11-5-2/h7-10,12H,4-6,11H2,1-3H3
InChIKeyIVROQTLDPZRLEF-UHFFFAOYSA-N
XLogP4.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 2-[4-(2-chloroacetyl)phenyl]sulfanylpropanoate
CID 82165596
1-(4-propan-2-ylsulfanylphenyl)pentan-1-one
CID 82164783
1-(4-ethylsulfanylphenyl)butan-1-one
CID 82052811
3-(4-propanoylphenyl)sulfanylbutan-2-one
CID 82164508
2-ethoxyethyl 2-phenylsulfanylpropanoate
CID 78832473
1-(4-nonylsulfanylphenyl)butan-1-one
CID 98903878
methyl 2-(4-pentanoylphenyl)sulfanylbutanoate
CID 82164770
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347
1-[4-(2-oxopropylsulfanyl)phenyl]butan-1-one
CID 82164674
2-[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfanylphenyl]acetic acid
CID 82365852
ethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate
CID 138972233
ethyl (2R)-2-[4-(4-hexoxyphenyl)phenyl]sulfanylpropanoate
CID 70387437

Frequently Asked Questions

What is the IUPAC name of propyl 2-(4-butanoylphenyl)sulfanylpropanoate?
The IUPAC name of propyl 2-(4-butanoylphenyl)sulfanylpropanoate (CID 82164649) is propyl 2-(4-butanoylphenyl)sulfanylpropanoate.
What is the SMILES notation for propyl 2-(4-butanoylphenyl)sulfanylpropanoate?
The canonical SMILES for propyl 2-(4-butanoylphenyl)sulfanylpropanoate is CCCOC(=O)C(C)Sc1ccc(C(=O)CCC)cc1.
What is the InChIKey of propyl 2-(4-butanoylphenyl)sulfanylpropanoate?
The InChIKey is IVROQTLDPZRLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-4-6-15(17)13-7-9-14(10-8-13)20-12(3)16(18)19-11-5-2/h7-10,12H,4-6,11H2,1-3H3.
What are the key properties of propyl 2-(4-butanoylphenyl)sulfanylpropanoate?
propyl 2-(4-butanoylphenyl)sulfanylpropanoate has a molecular weight of 294.42 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(4-butanoylphenyl)sulfanylpropanoate is sourced from PubChem (CID 82164649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).