2-(3-methoxypropylsulfanyl)-2-phenylacetic acid

C12H16O3S — CID 63857542

IUPAC2-(3-methoxypropylsulfanyl)-2-phenylacetic acid
SMILESCOCCCSC(C(=O)O)c1ccccc1
InChIInChI=1S/C12H16O3S/c1-15-8-5-9-16-11(12(13)14)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3,(H,13,14)
InChIKeyVPZFIYLMHZBLGW-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.58
Rot. Bonds7

About 2-(3-methoxypropylsulfanyl)-2-phenylacetic acid

2-(3-methoxypropylsulfanyl)-2-phenylacetic acid (PubChem CID 63857542) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfanyl)-2-phenylacetic acid.

Molecular Properties

Compound Name2-(3-methoxypropylsulfanyl)-2-phenylacetic acid
PubChem CID63857542
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-(3-methoxypropylsulfanyl)-2-phenylacetic acid
SMILESCOCCCSC(C(=O)O)c1ccccc1
InChIInChI=1S/C12H16O3S/c1-15-8-5-9-16-11(12(13)14)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3,(H,13,14)
InChIKeyVPZFIYLMHZBLGW-UHFFFAOYSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid
CID 104646827
2-[4-(2-oxo-1,2-diphenylethyl)sulfanylbutylsulfanyl]-1,2-diphenylethanone
CID 152509130
2-butylsulfanyl-1,2-diphenylethanone
CID 4125598
5-methoxy-1,1-diphenylpentan-2-one
CID 115601489
3-(3-methoxypropylsulfanyl)-2-phenylpropanehydrazide
CID 64560373
1-hydroxy-5-methoxy-1-phenylpentan-2-one
CID 103458057
2-(2-amino-2-methylpropyl)sulfanyl-2-phenylacetic acid
CID 66228037
2-butylsulfanyl-N,N-diethyl-2-phenylacetamide
CID 112795257
2-(4-methoxybutylamino)-2-phenylacetic acid
CID 104648437
(2R)-2-phenyl-2-prop-2-enylsulfanylacetic acid
CID 67041690
3-(3-methoxypropylamino)-2-phenylpropanoic acid
CID 64565855
2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid
CID 103408928

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylsulfanyl)-2-phenylacetic acid?
The IUPAC name of 2-(3-methoxypropylsulfanyl)-2-phenylacetic acid (CID 63857542) is 2-(3-methoxypropylsulfanyl)-2-phenylacetic acid.
What is the SMILES notation for 2-(3-methoxypropylsulfanyl)-2-phenylacetic acid?
The canonical SMILES for 2-(3-methoxypropylsulfanyl)-2-phenylacetic acid is COCCCSC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(3-methoxypropylsulfanyl)-2-phenylacetic acid?
The InChIKey is VPZFIYLMHZBLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-15-8-5-9-16-11(12(13)14)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3,(H,13,14).
What are the key properties of 2-(3-methoxypropylsulfanyl)-2-phenylacetic acid?
2-(3-methoxypropylsulfanyl)-2-phenylacetic acid has a molecular weight of 240.32 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfanyl)-2-phenylacetic acid is sourced from PubChem (CID 63857542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).