3-methylbutyl 2-(4-propanoylphenyl)sulfanylacetate

C16H22O3S — CID 82164464

IUPAC3-methylbutyl 2-(4-propanoylphenyl)sulfanylacetate
SMILESCCC(=O)c1ccc(SCC(=O)OCCC(C)C)cc1
InChIInChI=1S/C16H22O3S/c1-4-15(17)13-5-7-14(8-6-13)20-11-16(18)19-10-9-12(2)3/h5-8,12H,4,9-11H2,1-3H3
InChIKeyOLWVYPSQJIJHJC-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.96
Rot. Bonds8

About 3-methylbutyl 2-(4-propanoylphenyl)sulfanylacetate

3-methylbutyl 2-(4-propanoylphenyl)sulfanylacetate (PubChem CID 82164464) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-methylbutyl 2-(4-propanoylphenyl)sulfanylacetate.

Molecular Properties

Compound Name3-methylbutyl 2-(4-propanoylphenyl)sulfanylacetate
PubChem CID82164464
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name3-methylbutyl 2-(4-propanoylphenyl)sulfanylacetate
SMILESCCC(=O)c1ccc(SCC(=O)OCCC(C)C)cc1
InChIInChI=1S/C16H22O3S/c1-4-15(17)13-5-7-14(8-6-13)20-11-16(18)19-10-9-12(2)3/h5-8,12H,4,9-11H2,1-3H3
InChIKeyOLWVYPSQJIJHJC-UHFFFAOYSA-N
XLogP3.96
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 ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylbutyl 2-(4-propanoylphenoxy)acetate
CID 86914486
1-(4-phenacylsulfanylphenyl)propan-1-one
CID 82164519
propan-2-yl 2-(4-pentanoylphenyl)sulfanylacetate
CID 82164765
1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-1-one
CID 82164528
3-(4-propanoylphenyl)sulfanylbutan-2-one
CID 82164508
1-[4-(1-bromoethyl)phenyl]propan-1-one
CID 174776199
1-[4-[(1R)-1-methoxyethyl]phenyl]propan-1-one
CID 124500314
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
CID 63808556
1-[4-(3-methylbutylamino)phenyl]propan-1-one
CID 95443510
2-(4-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone
CID 66054282
hexadecyl 2-phenylsulfanylacetate
CID 531636

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-(4-propanoylphenyl)sulfanylacetate?
The IUPAC name of 3-methylbutyl 2-(4-propanoylphenyl)sulfanylacetate (CID 82164464) is 3-methylbutyl 2-(4-propanoylphenyl)sulfanylacetate.
What is the SMILES notation for 3-methylbutyl 2-(4-propanoylphenyl)sulfanylacetate?
The canonical SMILES for 3-methylbutyl 2-(4-propanoylphenyl)sulfanylacetate is CCC(=O)c1ccc(SCC(=O)OCCC(C)C)cc1.
What is the InChIKey of 3-methylbutyl 2-(4-propanoylphenyl)sulfanylacetate?
The InChIKey is OLWVYPSQJIJHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-4-15(17)13-5-7-14(8-6-13)20-11-16(18)19-10-9-12(2)3/h5-8,12H,4,9-11H2,1-3H3.
What are the key properties of 3-methylbutyl 2-(4-propanoylphenyl)sulfanylacetate?
3-methylbutyl 2-(4-propanoylphenyl)sulfanylacetate has a molecular weight of 294.42 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-(4-propanoylphenyl)sulfanylacetate is sourced from PubChem (CID 82164464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).