2-[(R)-4-phenylbutylsulfinyl]acetic acid

C12H16O3S — CID 124595116

IUPAC2-[(R)-4-phenylbutylsulfinyl]acetic acid
SMILESO=C(O)C[S@](=O)CCCCc1ccccc1
InChIInChI=1S/C12H16O3S/c13-12(14)10-16(15)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,13,14)/t16-/m1/s1
InChIKeyIHLBUUOIXFCRRD-MRXNPFEDSA-N
MW240.32 g/mol
LogP1.84
Rot. Bonds7

About 2-[(R)-4-phenylbutylsulfinyl]acetic acid

2-[(R)-4-phenylbutylsulfinyl]acetic acid (PubChem CID 124595116) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-[(R)-4-phenylbutylsulfinyl]acetic acid.

Molecular Properties

Compound Name2-[(R)-4-phenylbutylsulfinyl]acetic acid
PubChem CID124595116
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-[(R)-4-phenylbutylsulfinyl]acetic acid
SMILESO=C(O)C[S@](=O)CCCCc1ccccc1
InChIInChI=1S/C12H16O3S/c13-12(14)10-16(15)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,13,14)/t16-/m1/s1
InChIKeyIHLBUUOIXFCRRD-MRXNPFEDSA-N
XLogP1.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-phenylbutylsulfinyl)butylbenzene
CID 66797089
2-methyl-1-(4-phenylbutylsulfinyl)propan-2-amine
CID 114335103
15-phenylpentadecanoic acid
CID 2737151
4-phenylbutylbenzene
CID 141301927
2-(4-phenylbutylsulfinyl)benzoic acid
CID 114334376
1,9-diphenylnonan-5-one
CID 23467830
methane;4-phenylbutylbenzene
CID 173386802
hafnium;4-phenylbutylbenzene
CID 175889972
carbonic acid;pentylbenzene
CID 157127683
3-(3-phenylpropylsulfinyl)butanoic acid
CID 66114813
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-4-phenylbutylsulfinyl]acetic acid?
The IUPAC name of 2-[(R)-4-phenylbutylsulfinyl]acetic acid (CID 124595116) is 2-[(R)-4-phenylbutylsulfinyl]acetic acid.
What is the SMILES notation for 2-[(R)-4-phenylbutylsulfinyl]acetic acid?
The canonical SMILES for 2-[(R)-4-phenylbutylsulfinyl]acetic acid is O=C(O)C[S@](=O)CCCCc1ccccc1.
What is the InChIKey of 2-[(R)-4-phenylbutylsulfinyl]acetic acid?
The InChIKey is IHLBUUOIXFCRRD-MRXNPFEDSA-N. The full InChI is InChI=1S/C12H16O3S/c13-12(14)10-16(15)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,13,14)/t16-/m1/s1.
What are the key properties of 2-[(R)-4-phenylbutylsulfinyl]acetic acid?
2-[(R)-4-phenylbutylsulfinyl]acetic acid has a molecular weight of 240.32 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-4-phenylbutylsulfinyl]acetic acid is sourced from PubChem (CID 124595116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).