3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]phenyl]hex-4-ynoic acid

C27H32O2S — CID 59218500

IUPAC3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(SCc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C27H32O2S/c1-6-7-21(17-25(28)29)20-9-11-22(12-10-20)30-18-19-8-13-23-24(16-19)27(4,5)15-14-26(23,2)3/h8-13,16,21H,14-15,17-18H2,1-5H3,(H,28,29)
InChIKeyFMNDRINFVGJMSS-UHFFFAOYSA-N
MW420.62 g/mol
LogP6.91
Rot. Bonds6

About 3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]phenyl]hex-4-ynoic acid

3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]phenyl]hex-4-ynoic acid (PubChem CID 59218500) has the molecular formula C27H32O2S and a molecular weight of 420.62 g/mol. Its IUPAC name is 3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]phenyl]hex-4-ynoic acid
PubChem CID59218500
Molecular FormulaC27H32O2S
Molecular Weight420.62 g/mol
Exact Mass420.21
IUPAC Name3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(SCc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C27H32O2S/c1-6-7-21(17-25(28)29)20-9-11-22(12-10-20)30-18-19-8-13-23-24(16-19)27(4,5)15-14-26(23,2)3/h8-13,16,21H,14-15,17-18H2,1-5H3,(H,28,29)
InChIKeyFMNDRINFVGJMSS-UHFFFAOYSA-N
XLogP6.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 56.91
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 3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]phenyl]hex-4-ynoic acid (CID 59218500) is 3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(SCc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of 3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]phenyl]hex-4-ynoic acid?
The InChIKey is FMNDRINFVGJMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O2S/c1-6-7-21(17-25(28)29)20-9-11-22(12-10-20)30-18-19-8-13-23-24(16-19)27(4,5)15-14-26(23,2)3/h8-13,16,21H,14-15,17-18H2,1-5H3,(H,28,29).
What are the key properties of 3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]phenyl]hex-4-ynoic acid?
3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]phenyl]hex-4-ynoic acid has a molecular weight of 420.62 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 59218500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).