4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoic acid

C23H22O2S — CID 19962322

IUPAC4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoic acid
SMILESCCSC1=CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C23H22O2S/c1-4-26-21-13-14-23(2,3)20-15-17(9-12-19(20)21)6-5-16-7-10-18(11-8-16)22(24)25/h7-13,15H,4,14H2,1-3H3,(H,24,25)
InChIKeyYOZXJDHYUXLNNE-UHFFFAOYSA-N
MW362.49 g/mol
LogP5.56
Rot. Bonds3

About 4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoic acid

4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoic acid (PubChem CID 19962322) has the molecular formula C23H22O2S and a molecular weight of 362.49 g/mol. Its IUPAC name is 4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoic acid
PubChem CID19962322
Molecular FormulaC23H22O2S
Molecular Weight362.49 g/mol
Exact Mass362.13
IUPAC Name4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoic acid
SMILESCCSC1=CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C23H22O2S/c1-4-26-21-13-14-23(2,3)20-15-17(9-12-19(20)21)6-5-16-7-10-18(11-8-16)22(24)25/h7-13,15H,4,14H2,1-3H3,(H,24,25)
InChIKeyYOZXJDHYUXLNNE-UHFFFAOYSA-N
XLogP5.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.49
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoic acid?
The IUPAC name of 4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoic acid (CID 19962322) is 4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoic acid?
The canonical SMILES for 4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoic acid is CCSC1=CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoic acid?
The InChIKey is YOZXJDHYUXLNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O2S/c1-4-26-21-13-14-23(2,3)20-15-17(9-12-19(20)21)6-5-16-7-10-18(11-8-16)22(24)25/h7-13,15H,4,14H2,1-3H3,(H,24,25).
What are the key properties of 4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoic acid?
4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoic acid has a molecular weight of 362.49 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoic acid is sourced from PubChem (CID 19962322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).