[4-[2-phenyl-1-[4-(sulfanylmethyl)phenyl]ethenyl]phenyl]methanethiol

C22H20S2 — CID 59800959

IUPAC[4-[2-phenyl-1-[4-(sulfanylmethyl)phenyl]ethenyl]phenyl]methanethiol
SMILESSCc1ccc(C(=Cc2ccccc2)c2ccc(CS)cc2)cc1
InChIInChI=1S/C22H20S2/c23-15-18-6-10-20(11-7-18)22(14-17-4-2-1-3-5-17)21-12-8-19(16-24)9-13-21/h1-14,23-24H,15-16H2
InChIKeyGJGXBEZIURUXBD-UHFFFAOYSA-N
MW348.54 g/mol
LogP6.14
Rot. Bonds5

About [4-[2-phenyl-1-[4-(sulfanylmethyl)phenyl]ethenyl]phenyl]methanethiol

[4-[2-phenyl-1-[4-(sulfanylmethyl)phenyl]ethenyl]phenyl]methanethiol (PubChem CID 59800959) has the molecular formula C22H20S2 and a molecular weight of 348.54 g/mol. Its IUPAC name is [4-[2-phenyl-1-[4-(sulfanylmethyl)phenyl]ethenyl]phenyl]methanethiol.

Molecular Properties

Compound Name[4-[2-phenyl-1-[4-(sulfanylmethyl)phenyl]ethenyl]phenyl]methanethiol
PubChem CID59800959
Molecular FormulaC22H20S2
Molecular Weight348.54 g/mol
Exact Mass348.10
IUPAC Name[4-[2-phenyl-1-[4-(sulfanylmethyl)phenyl]ethenyl]phenyl]methanethiol
SMILESSCc1ccc(C(=Cc2ccccc2)c2ccc(CS)cc2)cc1
InChIInChI=1S/C22H20S2/c23-15-18-6-10-20(11-7-18)22(14-17-4-2-1-3-5-17)21-12-8-19(16-24)9-13-21/h1-14,23-24H,15-16H2
InChIKeyGJGXBEZIURUXBD-UHFFFAOYSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.54
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-phenyl-1-[4-(sulfanylmethyl)phenyl]ethenyl]phenyl]methanethiol?
The IUPAC name of [4-[2-phenyl-1-[4-(sulfanylmethyl)phenyl]ethenyl]phenyl]methanethiol (CID 59800959) is [4-[2-phenyl-1-[4-(sulfanylmethyl)phenyl]ethenyl]phenyl]methanethiol.
What is the SMILES notation for [4-[2-phenyl-1-[4-(sulfanylmethyl)phenyl]ethenyl]phenyl]methanethiol?
The canonical SMILES for [4-[2-phenyl-1-[4-(sulfanylmethyl)phenyl]ethenyl]phenyl]methanethiol is SCc1ccc(C(=Cc2ccccc2)c2ccc(CS)cc2)cc1.
What is the InChIKey of [4-[2-phenyl-1-[4-(sulfanylmethyl)phenyl]ethenyl]phenyl]methanethiol?
The InChIKey is GJGXBEZIURUXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20S2/c23-15-18-6-10-20(11-7-18)22(14-17-4-2-1-3-5-17)21-12-8-19(16-24)9-13-21/h1-14,23-24H,15-16H2.
What are the key properties of [4-[2-phenyl-1-[4-(sulfanylmethyl)phenyl]ethenyl]phenyl]methanethiol?
[4-[2-phenyl-1-[4-(sulfanylmethyl)phenyl]ethenyl]phenyl]methanethiol has a molecular weight of 348.54 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-phenyl-1-[4-(sulfanylmethyl)phenyl]ethenyl]phenyl]methanethiol is sourced from PubChem (CID 59800959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).