[4-[4-[4-(4-ethylphenyl)phenyl]phenyl]phenyl]methanethiol

C27H24S — CID 121337523

IUPAC[4-[4-[4-(4-ethylphenyl)phenyl]phenyl]phenyl]methanethiol
SMILESCCc1ccc(-c2ccc(-c3ccc(-c4ccc(CS)cc4)cc3)cc2)cc1
InChIInChI=1S/C27H24S/c1-2-20-3-7-22(8-4-20)24-11-15-26(16-12-24)27-17-13-25(14-18-27)23-9-5-21(19-28)6-10-23/h3-18,28H,2,19H2,1H3
InChIKeyJBEQWBADPKKEGD-UHFFFAOYSA-N
MW380.56 g/mol
LogP7.68
Rot. Bonds5

About [4-[4-[4-(4-ethylphenyl)phenyl]phenyl]phenyl]methanethiol

[4-[4-[4-(4-ethylphenyl)phenyl]phenyl]phenyl]methanethiol (PubChem CID 121337523) has the molecular formula C27H24S and a molecular weight of 380.56 g/mol. Its IUPAC name is [4-[4-[4-(4-ethylphenyl)phenyl]phenyl]phenyl]methanethiol.

Molecular Properties

Compound Name[4-[4-[4-(4-ethylphenyl)phenyl]phenyl]phenyl]methanethiol
PubChem CID121337523
Molecular FormulaC27H24S
Molecular Weight380.56 g/mol
Exact Mass380.16
IUPAC Name[4-[4-[4-(4-ethylphenyl)phenyl]phenyl]phenyl]methanethiol
SMILESCCc1ccc(-c2ccc(-c3ccc(-c4ccc(CS)cc4)cc3)cc2)cc1
InChIInChI=1S/C27H24S/c1-2-20-3-7-22(8-4-20)24-11-15-26(16-12-24)27-17-13-25(14-18-27)23-9-5-21(19-28)6-10-23/h3-18,28H,2,19H2,1H3
InChIKeyJBEQWBADPKKEGD-UHFFFAOYSA-N
XLogP7.68
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.56
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[(4-ethylphenyl)methyl]benzene;ethane;1-ethyl-4-[[4-[4-[(4-ethylphenyl)methyl]phenyl]phenyl]methyl]benzene
CID 163605506
1-ethyl-4-[4-(4-propylphenyl)phenyl]benzene
CID 58975771
1-ethyl-4-(4-fluorophenyl)benzene
CID 21432911
1,4-diethylbenzene;ethane
CID 91207141
alumane;1,4-diethylbenzene
CID 174296012
bicyclo[2.2.0]hexa-1,3,5-triene;ethylbenzene
CID 175075360
ethane;1-ethyl-4-(4-propylphenyl)benzene
CID 142388235
[4-(4-ethylphenyl)phenyl]methanamine;hydrochloride
CID 178203189
ethane;1-ethyl-4-phenylbenzene;methane
CID 142852812
acetylene;1-ethyl-4-phenylbenzene
CID 175126841
4-(4-ethylphenyl)benzamide
CID 53425878
1-(4-ethylphenyl)-3,5-diphenylbenzene
CID 123998830

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(4-ethylphenyl)phenyl]phenyl]phenyl]methanethiol?
The IUPAC name of [4-[4-[4-(4-ethylphenyl)phenyl]phenyl]phenyl]methanethiol (CID 121337523) is [4-[4-[4-(4-ethylphenyl)phenyl]phenyl]phenyl]methanethiol.
What is the SMILES notation for [4-[4-[4-(4-ethylphenyl)phenyl]phenyl]phenyl]methanethiol?
The canonical SMILES for [4-[4-[4-(4-ethylphenyl)phenyl]phenyl]phenyl]methanethiol is CCc1ccc(-c2ccc(-c3ccc(-c4ccc(CS)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[4-(4-ethylphenyl)phenyl]phenyl]phenyl]methanethiol?
The InChIKey is JBEQWBADPKKEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24S/c1-2-20-3-7-22(8-4-20)24-11-15-26(16-12-24)27-17-13-25(14-18-27)23-9-5-21(19-28)6-10-23/h3-18,28H,2,19H2,1H3.
What are the key properties of [4-[4-[4-(4-ethylphenyl)phenyl]phenyl]phenyl]methanethiol?
[4-[4-[4-(4-ethylphenyl)phenyl]phenyl]phenyl]methanethiol has a molecular weight of 380.56 g/mol, XLogP of 7.68, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(4-ethylphenyl)phenyl]phenyl]phenyl]methanethiol is sourced from PubChem (CID 121337523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).