2-[3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]propylsulfanyl]acetic acid

C14H17NO3S — CID 102404170

IUPAC2-[3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]propylsulfanyl]acetic acid
SMILESO=C(O)CSCCCc1ccc(C2=NCCO2)cc1
InChIInChI=1S/C14H17NO3S/c16-13(17)10-19-9-1-2-11-3-5-12(6-4-11)14-15-7-8-18-14/h3-6H,1-2,7-10H2,(H,16,17)
InChIKeyYKRBCSRGBDUJAV-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.21
Rot. Bonds7

About 2-[3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]propylsulfanyl]acetic acid

2-[3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]propylsulfanyl]acetic acid (PubChem CID 102404170) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]propylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]propylsulfanyl]acetic acid
PubChem CID102404170
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-[3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]propylsulfanyl]acetic acid
SMILESO=C(O)CSCCCc1ccc(C2=NCCO2)cc1
InChIInChI=1S/C14H17NO3S/c16-13(17)10-19-9-1-2-11-3-5-12(6-4-11)14-15-7-8-18-14/h3-6H,1-2,7-10H2,(H,16,17)
InChIKeyYKRBCSRGBDUJAV-UHFFFAOYSA-N
XLogP2.21
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.21
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]propylsulfanyl]acetic acid?
The IUPAC name of 2-[3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]propylsulfanyl]acetic acid (CID 102404170) is 2-[3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]propylsulfanyl]acetic acid.
What is the SMILES notation for 2-[3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]propylsulfanyl]acetic acid?
The canonical SMILES for 2-[3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]propylsulfanyl]acetic acid is O=C(O)CSCCCc1ccc(C2=NCCO2)cc1.
What is the InChIKey of 2-[3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]propylsulfanyl]acetic acid?
The InChIKey is YKRBCSRGBDUJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c16-13(17)10-19-9-1-2-11-3-5-12(6-4-11)14-15-7-8-18-14/h3-6H,1-2,7-10H2,(H,16,17).
What are the key properties of 2-[3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]propylsulfanyl]acetic acid?
2-[3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]propylsulfanyl]acetic acid has a molecular weight of 279.36 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]propylsulfanyl]acetic acid is sourced from PubChem (CID 102404170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).