2-[4-(1-oxo-1-prop-2-ynoxybutan-2-yl)sulfanylphenyl]acetic acid

C15H16O4S — CID 82533975

IUPAC2-[4-(1-oxo-1-prop-2-ynoxybutan-2-yl)sulfanylphenyl]acetic acid
SMILESC#CCOC(=O)C(CC)Sc1ccc(CC(=O)O)cc1
InChIInChI=1S/C15H16O4S/c1-3-9-19-15(18)13(4-2)20-12-7-5-11(6-8-12)10-14(16)17/h1,5-8,13H,4,9-10H2,2H3,(H,16,17)
InChIKeyVSRHDFATWTWGHH-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.36
Rot. Bonds7

About 2-[4-(1-oxo-1-prop-2-ynoxybutan-2-yl)sulfanylphenyl]acetic acid

2-[4-(1-oxo-1-prop-2-ynoxybutan-2-yl)sulfanylphenyl]acetic acid (PubChem CID 82533975) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[4-(1-oxo-1-prop-2-ynoxybutan-2-yl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-oxo-1-prop-2-ynoxybutan-2-yl)sulfanylphenyl]acetic acid
PubChem CID82533975
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Name2-[4-(1-oxo-1-prop-2-ynoxybutan-2-yl)sulfanylphenyl]acetic acid
SMILESC#CCOC(=O)C(CC)Sc1ccc(CC(=O)O)cc1
InChIInChI=1S/C15H16O4S/c1-3-9-19-15(18)13(4-2)20-12-7-5-11(6-8-12)10-14(16)17/h1,5-8,13H,4,9-10H2,2H3,(H,16,17)
InChIKeyVSRHDFATWTWGHH-UHFFFAOYSA-N
XLogP2.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-chlorophenyl)sulfanylbutanoate
CID 11345949
ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate
CID 82164881
2-[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfanylphenyl]acetic acid
CID 82365852
(4-methoxyphenyl)methyl 2-phenylsulfanylbutanoate
CID 15953553
prop-2-ynyl 2-phenylbutanoate
CID 78790069
methyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate
CID 82164885
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301
2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid
CID 70507795
ethyl 2-(3,4-dimethylphenyl)sulfanylbutanoate
CID 60730667
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
2-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylphenyl]acetic acid
CID 64929530
2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)sulfanylphenyl]acetic acid
CID 82365864

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-oxo-1-prop-2-ynoxybutan-2-yl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-(1-oxo-1-prop-2-ynoxybutan-2-yl)sulfanylphenyl]acetic acid (CID 82533975) is 2-[4-(1-oxo-1-prop-2-ynoxybutan-2-yl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(1-oxo-1-prop-2-ynoxybutan-2-yl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-(1-oxo-1-prop-2-ynoxybutan-2-yl)sulfanylphenyl]acetic acid is C#CCOC(=O)C(CC)Sc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(1-oxo-1-prop-2-ynoxybutan-2-yl)sulfanylphenyl]acetic acid?
The InChIKey is VSRHDFATWTWGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4S/c1-3-9-19-15(18)13(4-2)20-12-7-5-11(6-8-12)10-14(16)17/h1,5-8,13H,4,9-10H2,2H3,(H,16,17).
What are the key properties of 2-[4-(1-oxo-1-prop-2-ynoxybutan-2-yl)sulfanylphenyl]acetic acid?
2-[4-(1-oxo-1-prop-2-ynoxybutan-2-yl)sulfanylphenyl]acetic acid has a molecular weight of 292.36 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-oxo-1-prop-2-ynoxybutan-2-yl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 82533975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).