argon;butyl 2-phenyl-2-sulfanylacetate

C12H16ArO2S — CID 161381761

IUPACargon;butyl 2-phenyl-2-sulfanylacetate
SMILESCCCCOC(=O)C(S)c1ccccc1.[Ar]
InChIInChI=1S/C12H16O2S.Ar/c1-2-3-9-14-12(13)11(15)10-7-5-4-6-8-10;/h4-8,11,15H,2-3,9H2,1H3;
InChIKeyVRUUKNFXOFHLTR-UHFFFAOYSA-N
MW264.27 g/mol
LogP3.00
Rot. Bonds5

About argon;butyl 2-phenyl-2-sulfanylacetate

argon;butyl 2-phenyl-2-sulfanylacetate (PubChem CID 161381761) has the molecular formula C12H16ArO2S and a molecular weight of 264.27 g/mol. Its IUPAC name is argon;butyl 2-phenyl-2-sulfanylacetate.

Molecular Properties

Compound Nameargon;butyl 2-phenyl-2-sulfanylacetate
PubChem CID161381761
Molecular FormulaC12H16ArO2S
Molecular Weight264.27 g/mol
Exact Mass264.05
IUPAC Nameargon;butyl 2-phenyl-2-sulfanylacetate
SMILESCCCCOC(=O)C(S)c1ccccc1.[Ar]
InChIInChI=1S/C12H16O2S.Ar/c1-2-3-9-14-12(13)11(15)10-7-5-4-6-8-10;/h4-8,11,15H,2-3,9H2,1H3;
InChIKeyVRUUKNFXOFHLTR-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid
CID 129385176
butyl 2-phenyltetradecanoate
CID 70564720
hexyl (2R)-2-phenylbutanoate
CID 10729236
butyl (2R)-3,3-dimethyl-2-phenylbutanoate
CID 66805431
nonyl 2-phenylbutanoate
CID 91710335
butyl 3-phenyl-2-sulfanylpropanoate
CID 107018160
dihexyl 2-phenylpropanedioate
CID 19931020
pentyl (2S)-2-phenylpropanoate
CID 70845237
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
heptyl 2-phenylhexanoate
CID 67351180
butyl (2R)-2-acetamido-2-phenylacetate
CID 11096964

Frequently Asked Questions

What is the IUPAC name of argon;butyl 2-phenyl-2-sulfanylacetate?
The IUPAC name of argon;butyl 2-phenyl-2-sulfanylacetate (CID 161381761) is argon;butyl 2-phenyl-2-sulfanylacetate.
What is the SMILES notation for argon;butyl 2-phenyl-2-sulfanylacetate?
The canonical SMILES for argon;butyl 2-phenyl-2-sulfanylacetate is CCCCOC(=O)C(S)c1ccccc1.[Ar].
What is the InChIKey of argon;butyl 2-phenyl-2-sulfanylacetate?
The InChIKey is VRUUKNFXOFHLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S.Ar/c1-2-3-9-14-12(13)11(15)10-7-5-4-6-8-10;/h4-8,11,15H,2-3,9H2,1H3;.
What are the key properties of argon;butyl 2-phenyl-2-sulfanylacetate?
argon;butyl 2-phenyl-2-sulfanylacetate has a molecular weight of 264.27 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for argon;butyl 2-phenyl-2-sulfanylacetate is sourced from PubChem (CID 161381761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).