(4-methylsulfanylphenyl)-[(3E)-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methanol

C25H22OS2 — CID 53315542

IUPAC(4-methylsulfanylphenyl)-[(3E)-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methanol
SMILESCSc1ccc(/C=C2\C=C(C(O)c3ccc(SC)cc3)c3ccccc32)cc1
InChIInChI=1S/C25H22OS2/c1-27-20-11-7-17(8-12-20)15-19-16-24(23-6-4-3-5-22(19)23)25(26)18-9-13-21(28-2)14-10-18/h3-16,25-26H,1-2H3/b19-15+
InChIKeyXDKKGOJOEQYOES-XDJHFCHBSA-N
MW402.58 g/mol
LogP6.80
Rot. Bonds5

About (4-methylsulfanylphenyl)-[(3E)-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methanol

(4-methylsulfanylphenyl)-[(3E)-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methanol (PubChem CID 53315542) has the molecular formula C25H22OS2 and a molecular weight of 402.58 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)-[(3E)-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methanol.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)-[(3E)-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methanol
PubChem CID53315542
Molecular FormulaC25H22OS2
Molecular Weight402.58 g/mol
Exact Mass402.11
IUPAC Name(4-methylsulfanylphenyl)-[(3E)-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methanol
SMILESCSc1ccc(/C=C2\C=C(C(O)c3ccc(SC)cc3)c3ccccc32)cc1
InChIInChI=1S/C25H22OS2/c1-27-20-11-7-17(8-12-20)15-19-16-24(23-6-4-3-5-22(19)23)25(26)18-9-13-21(28-2)14-10-18/h3-16,25-26H,1-2H3/b19-15+
InChIKeyXDKKGOJOEQYOES-XDJHFCHBSA-N
XLogP6.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)-[(3E)-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methanol?
The IUPAC name of (4-methylsulfanylphenyl)-[(3E)-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methanol (CID 53315542) is (4-methylsulfanylphenyl)-[(3E)-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methanol.
What is the SMILES notation for (4-methylsulfanylphenyl)-[(3E)-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methanol?
The canonical SMILES for (4-methylsulfanylphenyl)-[(3E)-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methanol is CSc1ccc(/C=C2\C=C(C(O)c3ccc(SC)cc3)c3ccccc32)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)-[(3E)-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methanol?
The InChIKey is XDKKGOJOEQYOES-XDJHFCHBSA-N. The full InChI is InChI=1S/C25H22OS2/c1-27-20-11-7-17(8-12-20)15-19-16-24(23-6-4-3-5-22(19)23)25(26)18-9-13-21(28-2)14-10-18/h3-16,25-26H,1-2H3/b19-15+.
What are the key properties of (4-methylsulfanylphenyl)-[(3E)-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methanol?
(4-methylsulfanylphenyl)-[(3E)-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methanol has a molecular weight of 402.58 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)-[(3E)-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methanol is sourced from PubChem (CID 53315542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).