4-[3-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]benzenethiol

C21H15FOS — CID 145312797

IUPAC4-[3-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]benzenethiol
SMILESCOc1ccc(C#Cc2ccc(-c3ccc(S)cc3)cc2F)cc1
InChIInChI=1S/C21H15FOS/c1-23-19-10-3-15(4-11-19)2-5-17-6-7-18(14-21(17)22)16-8-12-20(24)13-9-16/h3-4,6-14,24H,1H3
InChIKeyLGXVJAQOSNPGCI-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.19
Rot. Bonds2

About 4-[3-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]benzenethiol

4-[3-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]benzenethiol (PubChem CID 145312797) has the molecular formula C21H15FOS and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[3-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]benzenethiol.

Molecular Properties

Compound Name4-[3-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]benzenethiol
PubChem CID145312797
Molecular FormulaC21H15FOS
Molecular Weight334.42 g/mol
Exact Mass334.08
IUPAC Name4-[3-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]benzenethiol
SMILESCOc1ccc(C#Cc2ccc(-c3ccc(S)cc3)cc2F)cc1
InChIInChI=1S/C21H15FOS/c1-23-19-10-3-15(4-11-19)2-5-17-6-7-18(14-21(17)22)16-8-12-20(24)13-9-16/h3-4,6-14,24H,1H3
InChIKeyLGXVJAQOSNPGCI-UHFFFAOYSA-N
XLogP5.19
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857229
4-chloro-2-fluoro-1-[2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]ethynyl]benzene
CID 139807576
2,3-difluoro-6-[2-[2-fluoro-4-[4-(methoxymethyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858391
2,6-difluoro-4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]benzonitrile
CID 59698412
4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]benzenethiol
CID 102296106
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
[4-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl] prop-2-enoate
CID 20751934
2-[2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139859178
4-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethynyl]phenyl]benzonitrile
CID 59698409
2-fluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858176
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889
methane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 157198263

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]benzenethiol?
The IUPAC name of 4-[3-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]benzenethiol (CID 145312797) is 4-[3-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]benzenethiol.
What is the SMILES notation for 4-[3-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]benzenethiol?
The canonical SMILES for 4-[3-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]benzenethiol is COc1ccc(C#Cc2ccc(-c3ccc(S)cc3)cc2F)cc1.
What is the InChIKey of 4-[3-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]benzenethiol?
The InChIKey is LGXVJAQOSNPGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FOS/c1-23-19-10-3-15(4-11-19)2-5-17-6-7-18(14-21(17)22)16-8-12-20(24)13-9-16/h3-4,6-14,24H,1H3.
What are the key properties of 4-[3-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]benzenethiol?
4-[3-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]benzenethiol has a molecular weight of 334.42 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]benzenethiol is sourced from PubChem (CID 145312797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).