2-[4-[3-(3-methylphenoxy)propoxy]phenyl]sulfanylhexanoic acid

C22H28O4S — CID 45267718

IUPAC2-[4-[3-(3-methylphenoxy)propoxy]phenyl]sulfanylhexanoic acid
SMILESCCCCC(Sc1ccc(OCCCOc2cccc(C)c2)cc1)C(=O)O
InChIInChI=1S/C22H28O4S/c1-3-4-9-21(22(23)24)27-20-12-10-18(11-13-20)25-14-6-15-26-19-8-5-7-17(2)16-19/h5,7-8,10-13,16,21H,3-4,6,9,14-15H2,1-2H3,(H,23,24)
InChIKeyRVWOTZLCSHAAGT-UHFFFAOYSA-N
MW388.53 g/mol
LogP5.58
Rot. Bonds12

About 2-[4-[3-(3-methylphenoxy)propoxy]phenyl]sulfanylhexanoic acid

2-[4-[3-(3-methylphenoxy)propoxy]phenyl]sulfanylhexanoic acid (PubChem CID 45267718) has the molecular formula C22H28O4S and a molecular weight of 388.53 g/mol. Its IUPAC name is 2-[4-[3-(3-methylphenoxy)propoxy]phenyl]sulfanylhexanoic acid.

Molecular Properties

Compound Name2-[4-[3-(3-methylphenoxy)propoxy]phenyl]sulfanylhexanoic acid
PubChem CID45267718
Molecular FormulaC22H28O4S
Molecular Weight388.53 g/mol
Exact Mass388.17
IUPAC Name2-[4-[3-(3-methylphenoxy)propoxy]phenyl]sulfanylhexanoic acid
SMILESCCCCC(Sc1ccc(OCCCOc2cccc(C)c2)cc1)C(=O)O
InChIInChI=1S/C22H28O4S/c1-3-4-9-21(22(23)24)27-20-12-10-18(11-13-20)25-14-6-15-26-19-8-5-7-17(2)16-19/h5,7-8,10-13,16,21H,3-4,6,9,14-15H2,1-2H3,(H,23,24)
InChIKeyRVWOTZLCSHAAGT-UHFFFAOYSA-N
XLogP5.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 55.58
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-[4-[3-(3-methylphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
The IUPAC name of 2-[4-[3-(3-methylphenoxy)propoxy]phenyl]sulfanylhexanoic acid (CID 45267718) is 2-[4-[3-(3-methylphenoxy)propoxy]phenyl]sulfanylhexanoic acid.
What is the SMILES notation for 2-[4-[3-(3-methylphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
The canonical SMILES for 2-[4-[3-(3-methylphenoxy)propoxy]phenyl]sulfanylhexanoic acid is CCCCC(Sc1ccc(OCCCOc2cccc(C)c2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[3-(3-methylphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
The InChIKey is RVWOTZLCSHAAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4S/c1-3-4-9-21(22(23)24)27-20-12-10-18(11-13-20)25-14-6-15-26-19-8-5-7-17(2)16-19/h5,7-8,10-13,16,21H,3-4,6,9,14-15H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-[3-(3-methylphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
2-[4-[3-(3-methylphenoxy)propoxy]phenyl]sulfanylhexanoic acid has a molecular weight of 388.53 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-methylphenoxy)propoxy]phenyl]sulfanylhexanoic acid is sourced from PubChem (CID 45267718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).