3-chloro-4-[(5-ethylthiophen-2-yl)methylsulfinyl]aniline

C13H14ClNOS2 — CID 81182042

IUPAC3-chloro-4-[(5-ethylthiophen-2-yl)methylsulfinyl]aniline
SMILESCCc1ccc(CS(=O)c2ccc(N)cc2Cl)s1
InChIInChI=1S/C13H14ClNOS2/c1-2-10-4-5-11(17-10)8-18(16)13-6-3-9(15)7-12(13)14/h3-7H,2,8,15H2,1H3
InChIKeyVUXCGYILWMXTSZ-UHFFFAOYSA-N
MW299.85 g/mol
LogP3.85
Rot. Bonds4

About 3-chloro-4-[(5-ethylthiophen-2-yl)methylsulfinyl]aniline

3-chloro-4-[(5-ethylthiophen-2-yl)methylsulfinyl]aniline (PubChem CID 81182042) has the molecular formula C13H14ClNOS2 and a molecular weight of 299.85 g/mol. Its IUPAC name is 3-chloro-4-[(5-ethylthiophen-2-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[(5-ethylthiophen-2-yl)methylsulfinyl]aniline
PubChem CID81182042
Molecular FormulaC13H14ClNOS2
Molecular Weight299.85 g/mol
Exact Mass299.02
IUPAC Name3-chloro-4-[(5-ethylthiophen-2-yl)methylsulfinyl]aniline
SMILESCCc1ccc(CS(=O)c2ccc(N)cc2Cl)s1
InChIInChI=1S/C13H14ClNOS2/c1-2-10-4-5-11(17-10)8-18(16)13-6-3-9(15)7-12(13)14/h3-7H,2,8,15H2,1H3
InChIKeyVUXCGYILWMXTSZ-UHFFFAOYSA-N
XLogP3.85
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.85
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(2-ethylsulfonylethylsulfinyl)aniline
CID 81181542
4-amino-2-chloro-N-[(5-ethylthiophen-2-yl)methyl]benzenesulfonamide
CID 106006773
3-chloro-4-(cyclopropylmethylsulfinyl)aniline
CID 81182295
4-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline
CID 81181801
3-chloro-4-(3-ethoxypropylsulfinyl)aniline
CID 81182461
3-chloro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline
CID 82892438
4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]-3-chloroaniline
CID 81181639
3-chloro-4-(4-methylpentylsulfinyl)aniline
CID 83162926
3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline
CID 113327587
3-chloro-4-[3-(dimethylamino)propylsulfinyl]aniline
CID 114526901
4-[(3-bromo-4-methoxyphenyl)methylsulfinyl]-3-chloroaniline
CID 81182298
4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-chloroaniline
CID 81181640

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-ethylthiophen-2-yl)methylsulfinyl]aniline?
The IUPAC name of 3-chloro-4-[(5-ethylthiophen-2-yl)methylsulfinyl]aniline (CID 81182042) is 3-chloro-4-[(5-ethylthiophen-2-yl)methylsulfinyl]aniline.
What is the SMILES notation for 3-chloro-4-[(5-ethylthiophen-2-yl)methylsulfinyl]aniline?
The canonical SMILES for 3-chloro-4-[(5-ethylthiophen-2-yl)methylsulfinyl]aniline is CCc1ccc(CS(=O)c2ccc(N)cc2Cl)s1.
What is the InChIKey of 3-chloro-4-[(5-ethylthiophen-2-yl)methylsulfinyl]aniline?
The InChIKey is VUXCGYILWMXTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNOS2/c1-2-10-4-5-11(17-10)8-18(16)13-6-3-9(15)7-12(13)14/h3-7H,2,8,15H2,1H3.
What are the key properties of 3-chloro-4-[(5-ethylthiophen-2-yl)methylsulfinyl]aniline?
3-chloro-4-[(5-ethylthiophen-2-yl)methylsulfinyl]aniline has a molecular weight of 299.85 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-ethylthiophen-2-yl)methylsulfinyl]aniline is sourced from PubChem (CID 81182042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).