3-(4-methylsulfanylphenyl)-3-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-enal

C24H28OS — CID 88521330

IUPAC3-(4-methylsulfanylphenyl)-3-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-enal
SMILESCSc1ccc(C(=CC=O)c2ccc3c(c2)C(C)(C)C(C)C3(C)C)cc1
InChIInChI=1S/C24H28OS/c1-16-23(2,3)21-12-9-18(15-22(21)24(16,4)5)20(13-14-25)17-7-10-19(26-6)11-8-17/h7-16H,1-6H3
InChIKeySSPUUUHEWGSBKS-UHFFFAOYSA-N
MW364.55 g/mol
LogP6.24
Rot. Bonds4

About 3-(4-methylsulfanylphenyl)-3-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-enal

3-(4-methylsulfanylphenyl)-3-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-enal (PubChem CID 88521330) has the molecular formula C24H28OS and a molecular weight of 364.55 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)-3-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-enal.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)-3-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-enal
PubChem CID88521330
Molecular FormulaC24H28OS
Molecular Weight364.55 g/mol
Exact Mass364.19
IUPAC Name3-(4-methylsulfanylphenyl)-3-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-enal
SMILESCSc1ccc(C(=CC=O)c2ccc3c(c2)C(C)(C)C(C)C3(C)C)cc1
InChIInChI=1S/C24H28OS/c1-16-23(2,3)21-12-9-18(15-22(21)24(16,4)5)20(13-14-25)17-7-10-19(26-6)11-8-17/h7-16H,1-6H3
InChIKeySSPUUUHEWGSBKS-UHFFFAOYSA-N
XLogP6.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.55
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)-3-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-enal?
The IUPAC name of 3-(4-methylsulfanylphenyl)-3-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-enal (CID 88521330) is 3-(4-methylsulfanylphenyl)-3-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-enal.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)-3-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-enal?
The canonical SMILES for 3-(4-methylsulfanylphenyl)-3-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-enal is CSc1ccc(C(=CC=O)c2ccc3c(c2)C(C)(C)C(C)C3(C)C)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)-3-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-enal?
The InChIKey is SSPUUUHEWGSBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28OS/c1-16-23(2,3)21-12-9-18(15-22(21)24(16,4)5)20(13-14-25)17-7-10-19(26-6)11-8-17/h7-16H,1-6H3.
What are the key properties of 3-(4-methylsulfanylphenyl)-3-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-enal?
3-(4-methylsulfanylphenyl)-3-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-enal has a molecular weight of 364.55 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)-3-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-enal is sourced from PubChem (CID 88521330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).