3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(2-fluorophenyl)prop-2-enenitrile

C19H11ClFNS2 — CID 3277499

IUPAC3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(2-fluorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Sc2ccc(Cl)cc2)s1)c1ccccc1F
InChIInChI=1S/C19H11ClFNS2/c20-14-5-7-15(8-6-14)23-19-10-9-16(24-19)11-13(12-22)17-3-1-2-4-18(17)21/h1-11H
InChIKeyAITNPARLONPRMZ-UHFFFAOYSA-N
MW371.89 g/mol
LogP6.76
Rot. Bonds4

About 3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(2-fluorophenyl)prop-2-enenitrile

3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 3277499) has the molecular formula C19H11ClFNS2 and a molecular weight of 371.89 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(2-fluorophenyl)prop-2-enenitrile
PubChem CID3277499
Molecular FormulaC19H11ClFNS2
Molecular Weight371.89 g/mol
Exact Mass371.00
IUPAC Name3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(2-fluorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Sc2ccc(Cl)cc2)s1)c1ccccc1F
InChIInChI=1S/C19H11ClFNS2/c20-14-5-7-15(8-6-14)23-19-10-9-16(24-19)11-13(12-22)17-3-1-2-4-18(17)21/h1-11H
InChIKeyAITNPARLONPRMZ-UHFFFAOYSA-N
XLogP6.76
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.89
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-chlorophenyl)sulfanylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3997801
(Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126024191
2-(2-chlorophenyl)-3-(4-phenylsulfanylphenyl)prop-2-enenitrile
CID 3447888
(Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 126029612
2-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 696764
2-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 5234959
(E)-2-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfanylphenyl]prop-2-enenitrile
CID 126249436
(Z)-2-(4-chloro-2-fluorophenyl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 167188628
2-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 3979739
(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 6071636
(Z)-3-(dimethylamino)-2-(2-fluorophenyl)prop-2-enenitrile
CID 71683830
(Z)-3-[4-(dimethylamino)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 853953

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(2-fluorophenyl)prop-2-enenitrile (CID 3277499) is 3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(2-fluorophenyl)prop-2-enenitrile is N#CC(=Cc1ccc(Sc2ccc(Cl)cc2)s1)c1ccccc1F.
What is the InChIKey of 3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is AITNPARLONPRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClFNS2/c20-14-5-7-15(8-6-14)23-19-10-9-16(24-19)11-13(12-22)17-3-1-2-4-18(17)21/h1-11H.
What are the key properties of 3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(2-fluorophenyl)prop-2-enenitrile?
3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 371.89 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3277499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).