4-[(5-chlorothiophen-2-yl)methylsulfinyl]-3,5-difluoroaniline

C11H8ClF2NOS2 — CID 61369438

IUPAC4-[(5-chlorothiophen-2-yl)methylsulfinyl]-3,5-difluoroaniline
SMILESNc1cc(F)c(S(=O)Cc2ccc(Cl)s2)c(F)c1
InChIInChI=1S/C11H8ClF2NOS2/c12-10-2-1-7(17-10)5-18(16)11-8(13)3-6(15)4-9(11)14/h1-4H,5,15H2
InChIKeyVVEKVBAUBBKPOY-UHFFFAOYSA-N
MW307.77 g/mol
LogP3.57
Rot. Bonds3

About 4-[(5-chlorothiophen-2-yl)methylsulfinyl]-3,5-difluoroaniline

4-[(5-chlorothiophen-2-yl)methylsulfinyl]-3,5-difluoroaniline (PubChem CID 61369438) has the molecular formula C11H8ClF2NOS2 and a molecular weight of 307.77 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methylsulfinyl]-3,5-difluoroaniline.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methylsulfinyl]-3,5-difluoroaniline
PubChem CID61369438
Molecular FormulaC11H8ClF2NOS2
Molecular Weight307.77 g/mol
Exact Mass306.97
IUPAC Name4-[(5-chlorothiophen-2-yl)methylsulfinyl]-3,5-difluoroaniline
SMILESNc1cc(F)c(S(=O)Cc2ccc(Cl)s2)c(F)c1
InChIInChI=1S/C11H8ClF2NOS2/c12-10-2-1-7(17-10)5-18(16)11-8(13)3-6(15)4-9(11)14/h1-4H,5,15H2
InChIKeyVVEKVBAUBBKPOY-UHFFFAOYSA-N
XLogP3.57
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.77
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(5-chlorothiophen-2-yl)methylsulfinyl]-3,5-difluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3,5-difluoroaniline
CID 102619654
4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline
CID 114933054
3,5-difluoro-4-(pyridin-3-ylmethylsulfinyl)aniline
CID 61369616
2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid
CID 113371569
3-[(4-amino-2,6-difluorophenyl)sulfinylmethyl]benzonitrile
CID 61369619
2-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid
CID 54883405
2-(5-chlorothiophen-2-yl)ethanesulfinamide
CID 143307384
5-amino-N-[(5-chlorothiophen-2-yl)methyl]-2,4-difluoro-N-methylbenzenesulfonamide
CID 61125967
5-amino-3-chloro-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-fluorobenzenesulfonamide
CID 106034935
2-(4-amino-2,6-difluorophenyl)sulfinyl-N,N-dimethylacetamide
CID 61369612
4-[(1-ethylpyrazol-4-yl)methylsulfinyl]-3,5-difluoroaniline
CID 55040342
4-bromo-1-N-[2-(5-chlorothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine
CID 114139337

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methylsulfinyl]-3,5-difluoroaniline?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methylsulfinyl]-3,5-difluoroaniline (CID 61369438) is 4-[(5-chlorothiophen-2-yl)methylsulfinyl]-3,5-difluoroaniline.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methylsulfinyl]-3,5-difluoroaniline?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methylsulfinyl]-3,5-difluoroaniline is Nc1cc(F)c(S(=O)Cc2ccc(Cl)s2)c(F)c1.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methylsulfinyl]-3,5-difluoroaniline?
The InChIKey is VVEKVBAUBBKPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF2NOS2/c12-10-2-1-7(17-10)5-18(16)11-8(13)3-6(15)4-9(11)14/h1-4H,5,15H2.
What are the key properties of 4-[(5-chlorothiophen-2-yl)methylsulfinyl]-3,5-difluoroaniline?
4-[(5-chlorothiophen-2-yl)methylsulfinyl]-3,5-difluoroaniline has a molecular weight of 307.77 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methylsulfinyl]-3,5-difluoroaniline is sourced from PubChem (CID 61369438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).