2-[4-(3-phenoxypropoxy)phenyl]sulfanylhexanoic acid

C21H26O4S — CID 45271974

IUPAC2-[4-(3-phenoxypropoxy)phenyl]sulfanylhexanoic acid
SMILESCCCCC(Sc1ccc(OCCCOc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H26O4S/c1-2-3-10-20(21(22)23)26-19-13-11-18(12-14-19)25-16-7-15-24-17-8-5-4-6-9-17/h4-6,8-9,11-14,20H,2-3,7,10,15-16H2,1H3,(H,22,23)
InChIKeyMHFJMHMWBKXGQA-UHFFFAOYSA-N
MW374.50 g/mol
LogP5.27
Rot. Bonds12

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

2-[4-(3-phenoxypropoxy)phenyl]sulfanylhexanoic acid (PubChem CID 45271974) has the molecular formula C21H26O4S and a molecular weight of 374.50 g/mol. Its IUPAC name is 2-[4-(3-phenoxypropoxy)phenyl]sulfanylhexanoic acid.

Molecular Properties

Compound Name2-[4-(3-phenoxypropoxy)phenyl]sulfanylhexanoic acid
PubChem CID45271974
Molecular FormulaC21H26O4S
Molecular Weight374.50 g/mol
Exact Mass374.16
IUPAC Name2-[4-(3-phenoxypropoxy)phenyl]sulfanylhexanoic acid
SMILESCCCCC(Sc1ccc(OCCCOc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H26O4S/c1-2-3-10-20(21(22)23)26-19-13-11-18(12-14-19)25-16-7-15-24-17-8-5-4-6-9-17/h4-6,8-9,11-14,20H,2-3,7,10,15-16H2,1H3,(H,22,23)
InChIKeyMHFJMHMWBKXGQA-UHFFFAOYSA-N
XLogP5.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.50
LogP ≤ 55.27
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-phenoxypropoxy)phenyl]sulfanylhexanoic acid?
The IUPAC name of 2-[4-(3-phenoxypropoxy)phenyl]sulfanylhexanoic acid (CID 45271974) is 2-[4-(3-phenoxypropoxy)phenyl]sulfanylhexanoic acid.
What is the SMILES notation for 2-[4-(3-phenoxypropoxy)phenyl]sulfanylhexanoic acid?
The canonical SMILES for 2-[4-(3-phenoxypropoxy)phenyl]sulfanylhexanoic acid is CCCCC(Sc1ccc(OCCCOc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-[4-(3-phenoxypropoxy)phenyl]sulfanylhexanoic acid?
The InChIKey is MHFJMHMWBKXGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4S/c1-2-3-10-20(21(22)23)26-19-13-11-18(12-14-19)25-16-7-15-24-17-8-5-4-6-9-17/h4-6,8-9,11-14,20H,2-3,7,10,15-16H2,1H3,(H,22,23).
What are the key properties of 2-[4-(3-phenoxypropoxy)phenyl]sulfanylhexanoic acid?
2-[4-(3-phenoxypropoxy)phenyl]sulfanylhexanoic acid has a molecular weight of 374.50 g/mol, XLogP of 5.27, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-phenoxypropoxy)phenyl]sulfanylhexanoic acid is sourced from PubChem (CID 45271974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).