2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoic acid

C25H32O4S — CID 45272820

IUPAC2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoic acid
SMILESCCCCC(Sc1ccc(OCCCOc2cccc3c2CCCC3)cc1)C(=O)O
InChIInChI=1S/C25H32O4S/c1-2-3-12-24(25(26)27)30-21-15-13-20(14-16-21)28-17-7-18-29-23-11-6-9-19-8-4-5-10-22(19)23/h6,9,11,13-16,24H,2-5,7-8,10,12,17-18H2,1H3,(H,26,27)
InChIKeyLUTLDXKHISCIJB-UHFFFAOYSA-N
MW428.59 g/mol
LogP6.15
Rot. Bonds12

About 2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoic acid

2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoic acid (PubChem CID 45272820) has the molecular formula C25H32O4S and a molecular weight of 428.59 g/mol. Its IUPAC name is 2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoic acid.

Molecular Properties

Compound Name2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoic acid
PubChem CID45272820
Molecular FormulaC25H32O4S
Molecular Weight428.59 g/mol
Exact Mass428.20
IUPAC Name2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoic acid
SMILESCCCCC(Sc1ccc(OCCCOc2cccc3c2CCCC3)cc1)C(=O)O
InChIInChI=1S/C25H32O4S/c1-2-3-12-24(25(26)27)30-21-15-13-20(14-16-21)28-17-7-18-29-23-11-6-9-19-8-4-5-10-22(19)23/h6,9,11,13-16,24H,2-5,7-8,10,12,17-18H2,1H3,(H,26,27)
InChIKeyLUTLDXKHISCIJB-UHFFFAOYSA-N
XLogP6.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.59
LogP ≤ 56.15
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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Related Compounds

CID 10158725
CID 10158725
CID 21362879
CID 21362879
CID 21362905
CID 21362905
CID 44439623
CID 44439623
CID 44439624
CID 44439624
CID 145964820
CID 145964820
CID 145971779
CID 145971779
CID 145973478
CID 145973478
CID 44249904
CID 44249904
CID 44249905
CID 44249905
CID 44349528
CID 44349528
CID 45267718
CID 45267718

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoic acid?
The IUPAC name of 2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoic acid (CID 45272820) is 2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoic acid.
What is the SMILES notation for 2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoic acid?
The canonical SMILES for 2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoic acid is CCCCC(Sc1ccc(OCCCOc2cccc3c2CCCC3)cc1)C(=O)O.
What is the InChIKey of 2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoic acid?
The InChIKey is LUTLDXKHISCIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4S/c1-2-3-12-24(25(26)27)30-21-15-13-20(14-16-21)28-17-7-18-29-23-11-6-9-19-8-4-5-10-22(19)23/h6,9,11,13-16,24H,2-5,7-8,10,12,17-18H2,1H3,(H,26,27).
What are the key properties of 2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoic acid?
2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoic acid has a molecular weight of 428.59 g/mol, XLogP of 6.15, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoic acid is sourced from PubChem (CID 45272820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).