6-[4-(1,2-diphenylethenyl)phenyl]hexane-1-thiol

C26H28S — CID 59800858

IUPAC6-[4-(1,2-diphenylethenyl)phenyl]hexane-1-thiol
SMILESSCCCCCCc1ccc(C(=Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H28S/c27-20-10-2-1-5-11-22-16-18-25(19-17-22)26(24-14-8-4-9-15-24)21-23-12-6-3-7-13-23/h3-4,6-9,12-19,21,27H,1-2,5,10-11,20H2
InChIKeyYOKACIYUNLGWDK-UHFFFAOYSA-N
MW372.58 g/mol
LogP7.31
Rot. Bonds9

About 6-[4-(1,2-diphenylethenyl)phenyl]hexane-1-thiol

6-[4-(1,2-diphenylethenyl)phenyl]hexane-1-thiol (PubChem CID 59800858) has the molecular formula C26H28S and a molecular weight of 372.58 g/mol. Its IUPAC name is 6-[4-(1,2-diphenylethenyl)phenyl]hexane-1-thiol.

Molecular Properties

Compound Name6-[4-(1,2-diphenylethenyl)phenyl]hexane-1-thiol
PubChem CID59800858
Molecular FormulaC26H28S
Molecular Weight372.58 g/mol
Exact Mass372.19
IUPAC Name6-[4-(1,2-diphenylethenyl)phenyl]hexane-1-thiol
SMILESSCCCCCCc1ccc(C(=Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H28S/c27-20-10-2-1-5-11-22-16-18-25(19-17-22)26(24-14-8-4-9-15-24)21-23-12-6-3-7-13-23/h3-4,6-9,12-19,21,27H,1-2,5,10-11,20H2
InChIKeyYOKACIYUNLGWDK-UHFFFAOYSA-N
XLogP7.31
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.58
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-phenyl-1-[4-(sulfanylmethyl)phenyl]ethenyl]phenyl]methanethiol
CID 59800959
CID 172843956
CID 172843956
CID 173126547
CID 173126547
5-[4-(5-sulfanylpentyl)phenyl]pentane-1-thiol
CID 91071669
1-[(Z)-1,2-diphenylethenyl]-4-[4-[(Z)-1,2-diphenylethenyl]phenyl]benzene
CID 173002469
1-(1,2-diphenylethenyl)-4-phenylbenzene
CID 54005685
1-chloro-4-(1,2-diphenylethenyl)benzene
CID 58695106
4-(8-sulfanyloctyl)phenol
CID 58675994
6-[4-(6-sulfanylhexyl)phenyl]hexan-1-ol
CID 71362156
1-(azidomethyl)-4-(1,2-diphenylethenyl)benzene
CID 141328842
8-[4-(sulfanylmethyl)phenyl]octane-1-thiol
CID 86216591
[4-[(Z)-2-[4-[4-(hydroxymethyl)-N-[4-(hydroxymethyl)phenyl]anilino]phenyl]-1-phenylethenyl]phenyl]methanol
CID 146521934

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,2-diphenylethenyl)phenyl]hexane-1-thiol?
The IUPAC name of 6-[4-(1,2-diphenylethenyl)phenyl]hexane-1-thiol (CID 59800858) is 6-[4-(1,2-diphenylethenyl)phenyl]hexane-1-thiol.
What is the SMILES notation for 6-[4-(1,2-diphenylethenyl)phenyl]hexane-1-thiol?
The canonical SMILES for 6-[4-(1,2-diphenylethenyl)phenyl]hexane-1-thiol is SCCCCCCc1ccc(C(=Cc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 6-[4-(1,2-diphenylethenyl)phenyl]hexane-1-thiol?
The InChIKey is YOKACIYUNLGWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28S/c27-20-10-2-1-5-11-22-16-18-25(19-17-22)26(24-14-8-4-9-15-24)21-23-12-6-3-7-13-23/h3-4,6-9,12-19,21,27H,1-2,5,10-11,20H2.
What are the key properties of 6-[4-(1,2-diphenylethenyl)phenyl]hexane-1-thiol?
6-[4-(1,2-diphenylethenyl)phenyl]hexane-1-thiol has a molecular weight of 372.58 g/mol, XLogP of 7.31, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,2-diphenylethenyl)phenyl]hexane-1-thiol is sourced from PubChem (CID 59800858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).