[4-[4,4-bis(3-ethylphenyl)-1-[4-(sulfanylmethyl)phenyl]buta-1,3-dienyl]phenyl]methanethiol

C34H34S2 — CID 59969093

IUPAC[4-[4,4-bis(3-ethylphenyl)-1-[4-(sulfanylmethyl)phenyl]buta-1,3-dienyl]phenyl]methanethiol
SMILESCCc1cccc(C(=CC=C(c2ccc(CS)cc2)c2ccc(CS)cc2)c2cccc(CC)c2)c1
InChIInChI=1S/C34H34S2/c1-3-25-7-5-9-31(21-25)34(32-10-6-8-26(4-2)22-32)20-19-33(29-15-11-27(23-35)12-16-29)30-17-13-28(24-36)14-18-30/h5-22,35-36H,3-4,23-24H2,1-2H3
InChIKeyOYEILBNOPDVLRB-UHFFFAOYSA-N
MW506.78 g/mol
LogP9.23
Rot. Bonds9

About [4-[4,4-bis(3-ethylphenyl)-1-[4-(sulfanylmethyl)phenyl]buta-1,3-dienyl]phenyl]methanethiol

[4-[4,4-bis(3-ethylphenyl)-1-[4-(sulfanylmethyl)phenyl]buta-1,3-dienyl]phenyl]methanethiol (PubChem CID 59969093) has the molecular formula C34H34S2 and a molecular weight of 506.78 g/mol. Its IUPAC name is [4-[4,4-bis(3-ethylphenyl)-1-[4-(sulfanylmethyl)phenyl]buta-1,3-dienyl]phenyl]methanethiol.

Molecular Properties

Compound Name[4-[4,4-bis(3-ethylphenyl)-1-[4-(sulfanylmethyl)phenyl]buta-1,3-dienyl]phenyl]methanethiol
PubChem CID59969093
Molecular FormulaC34H34S2
Molecular Weight506.78 g/mol
Exact Mass506.21
IUPAC Name[4-[4,4-bis(3-ethylphenyl)-1-[4-(sulfanylmethyl)phenyl]buta-1,3-dienyl]phenyl]methanethiol
SMILESCCc1cccc(C(=CC=C(c2ccc(CS)cc2)c2ccc(CS)cc2)c2cccc(CC)c2)c1
InChIInChI=1S/C34H34S2/c1-3-25-7-5-9-31(21-25)34(32-10-6-8-26(4-2)22-32)20-19-33(29-15-11-27(23-35)12-16-29)30-17-13-28(24-36)14-18-30/h5-22,35-36H,3-4,23-24H2,1-2H3
InChIKeyOYEILBNOPDVLRB-UHFFFAOYSA-N
XLogP9.23
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.78
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4,4-bis(3-ethylphenyl)-1-[4-(sulfanylmethyl)phenyl]buta-1,3-dienyl]phenyl]methanethiol?
The IUPAC name of [4-[4,4-bis(3-ethylphenyl)-1-[4-(sulfanylmethyl)phenyl]buta-1,3-dienyl]phenyl]methanethiol (CID 59969093) is [4-[4,4-bis(3-ethylphenyl)-1-[4-(sulfanylmethyl)phenyl]buta-1,3-dienyl]phenyl]methanethiol.
What is the SMILES notation for [4-[4,4-bis(3-ethylphenyl)-1-[4-(sulfanylmethyl)phenyl]buta-1,3-dienyl]phenyl]methanethiol?
The canonical SMILES for [4-[4,4-bis(3-ethylphenyl)-1-[4-(sulfanylmethyl)phenyl]buta-1,3-dienyl]phenyl]methanethiol is CCc1cccc(C(=CC=C(c2ccc(CS)cc2)c2ccc(CS)cc2)c2cccc(CC)c2)c1.
What is the InChIKey of [4-[4,4-bis(3-ethylphenyl)-1-[4-(sulfanylmethyl)phenyl]buta-1,3-dienyl]phenyl]methanethiol?
The InChIKey is OYEILBNOPDVLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34S2/c1-3-25-7-5-9-31(21-25)34(32-10-6-8-26(4-2)22-32)20-19-33(29-15-11-27(23-35)12-16-29)30-17-13-28(24-36)14-18-30/h5-22,35-36H,3-4,23-24H2,1-2H3.
What are the key properties of [4-[4,4-bis(3-ethylphenyl)-1-[4-(sulfanylmethyl)phenyl]buta-1,3-dienyl]phenyl]methanethiol?
[4-[4,4-bis(3-ethylphenyl)-1-[4-(sulfanylmethyl)phenyl]buta-1,3-dienyl]phenyl]methanethiol has a molecular weight of 506.78 g/mol, XLogP of 9.23, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,4-bis(3-ethylphenyl)-1-[4-(sulfanylmethyl)phenyl]buta-1,3-dienyl]phenyl]methanethiol is sourced from PubChem (CID 59969093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).