2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid

C12H14O4S — CID 43423006

IUPAC2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid
SMILESCOC(=O)CCSCc1ccccc1C(=O)O
InChIInChI=1S/C12H14O4S/c1-16-11(13)6-7-17-8-9-4-2-3-5-10(9)12(14)15/h2-5H,6-8H2,1H3,(H,14,15)
InChIKeyIIBBIRGDEGCACE-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.18
Rot. Bonds6

About 2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid

2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid (PubChem CID 43423006) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid
PubChem CID43423006
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid
SMILESCOC(=O)CCSCc1ccccc1C(=O)O
InChIInChI=1S/C12H14O4S/c1-16-11(13)6-7-17-8-9-4-2-3-5-10(9)12(14)15/h2-5H,6-8H2,1H3,(H,14,15)
InChIKeyIIBBIRGDEGCACE-UHFFFAOYSA-N
XLogP2.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylsulfanylmethyl)benzoic acid
CID 12757760
2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid
CID 82177510
ethane;2-(methylsulfanylmethyl)benzoic acid
CID 145108168
methyl 3-[(2-amino-3-pyridinyl)methylsulfanyl]propanoate
CID 62466963
2-(2-cyanoethylsulfanylmethyl)benzoic acid
CID 18762382
2-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]benzoic acid
CID 82178538
methyl 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]acetate
CID 115460884
methyl 3-[[2-(1H-imidazol-2-yl)phenyl]methylsulfanyl]propanoate
CID 67618421
2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177981
2-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]benzoic acid
CID 113431494
methyl 5-benzylsulfanyl-3-oxopentanoate
CID 54449013
methyl 4-[(2-cyanophenyl)methylsulfanyl]butanoate
CID 82178721

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid (CID 43423006) is 2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid is COC(=O)CCSCc1ccccc1C(=O)O.
What is the InChIKey of 2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid?
The InChIKey is IIBBIRGDEGCACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-16-11(13)6-7-17-8-9-4-2-3-5-10(9)12(14)15/h2-5H,6-8H2,1H3,(H,14,15).
What are the key properties of 2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid?
2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid has a molecular weight of 254.31 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 43423006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).