2-(4-fluorophenyl)-4-(4-methyl-N-sulfinoanilino)thiophene

C17H14FNO2S2 — CID 91217146

IUPAC2-(4-fluorophenyl)-4-(4-methyl-N-sulfinoanilino)thiophene
SMILESCc1ccc(N(c2csc(-c3ccc(F)cc3)c2)S(=O)O)cc1
InChIInChI=1S/C17H14FNO2S2/c1-12-2-8-15(9-3-12)19(23(20)21)16-10-17(22-11-16)13-4-6-14(18)7-5-13/h2-11H,1H3,(H,20,21)
InChIKeyMGEDTNJOLAHWBE-UHFFFAOYSA-N
MW347.44 g/mol
LogP5.14
Rot. Bonds4

About 2-(4-fluorophenyl)-4-(4-methyl-N-sulfinoanilino)thiophene

2-(4-fluorophenyl)-4-(4-methyl-N-sulfinoanilino)thiophene (PubChem CID 91217146) has the molecular formula C17H14FNO2S2 and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(4-methyl-N-sulfinoanilino)thiophene.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(4-methyl-N-sulfinoanilino)thiophene
PubChem CID91217146
Molecular FormulaC17H14FNO2S2
Molecular Weight347.44 g/mol
Exact Mass347.04
IUPAC Name2-(4-fluorophenyl)-4-(4-methyl-N-sulfinoanilino)thiophene
SMILESCc1ccc(N(c2csc(-c3ccc(F)cc3)c2)S(=O)O)cc1
InChIInChI=1S/C17H14FNO2S2/c1-12-2-8-15(9-3-12)19(23(20)21)16-10-17(22-11-16)13-4-6-14(18)7-5-13/h2-11H,1H3,(H,20,21)
InChIKeyMGEDTNJOLAHWBE-UHFFFAOYSA-N
XLogP5.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-(4-methyl-N-sulfinoanilino)thiophene?
The IUPAC name of 2-(4-fluorophenyl)-4-(4-methyl-N-sulfinoanilino)thiophene (CID 91217146) is 2-(4-fluorophenyl)-4-(4-methyl-N-sulfinoanilino)thiophene.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(4-methyl-N-sulfinoanilino)thiophene?
The canonical SMILES for 2-(4-fluorophenyl)-4-(4-methyl-N-sulfinoanilino)thiophene is Cc1ccc(N(c2csc(-c3ccc(F)cc3)c2)S(=O)O)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-(4-methyl-N-sulfinoanilino)thiophene?
The InChIKey is MGEDTNJOLAHWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2S2/c1-12-2-8-15(9-3-12)19(23(20)21)16-10-17(22-11-16)13-4-6-14(18)7-5-13/h2-11H,1H3,(H,20,21).
What are the key properties of 2-(4-fluorophenyl)-4-(4-methyl-N-sulfinoanilino)thiophene?
2-(4-fluorophenyl)-4-(4-methyl-N-sulfinoanilino)thiophene has a molecular weight of 347.44 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(4-methyl-N-sulfinoanilino)thiophene is sourced from PubChem (CID 91217146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).