4-chloro-2-pentan-3-ylsulfinylaniline

C11H16ClNOS — CID 81181297

IUPAC4-chloro-2-pentan-3-ylsulfinylaniline
SMILESCCC(CC)S(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C11H16ClNOS/c1-3-9(4-2)15(14)11-7-8(12)5-6-10(11)13/h5-7,9H,3-4,13H2,1-2H3
InChIKeyFBGNXZLOODHHKQ-UHFFFAOYSA-N
MW245.78 g/mol
LogP3.22
Rot. Bonds4

About 4-chloro-2-pentan-3-ylsulfinylaniline

4-chloro-2-pentan-3-ylsulfinylaniline (PubChem CID 81181297) has the molecular formula C11H16ClNOS and a molecular weight of 245.78 g/mol. Its IUPAC name is 4-chloro-2-pentan-3-ylsulfinylaniline.

Molecular Properties

Compound Name4-chloro-2-pentan-3-ylsulfinylaniline
PubChem CID81181297
Molecular FormulaC11H16ClNOS
Molecular Weight245.78 g/mol
Exact Mass245.06
IUPAC Name4-chloro-2-pentan-3-ylsulfinylaniline
SMILESCCC(CC)S(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C11H16ClNOS/c1-3-9(4-2)15(14)11-7-8(12)5-6-10(11)13/h5-7,9H,3-4,13H2,1-2H3
InChIKeyFBGNXZLOODHHKQ-UHFFFAOYSA-N
XLogP3.22
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.78
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-chlorophenyl)sulfinyl-N-butan-2-ylpropanamide
CID 81180397
4-chloro-2-propylsulfinylaniline
CID 81180931
4-chloro-3-pentan-3-ylsulfinylaniline
CID 81206698
2-(2-amino-5-chlorophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one
CID 81180589
4-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline
CID 81181219
4-chloro-2-(2-methoxyethylsulfinyl)aniline
CID 81180933
4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline
CID 106870993
3-bromo-4-pentan-3-ylsulfinylaniline
CID 82834736
2-(2-amino-5-chlorophenyl)sulfinyl-N-methylacetamide
CID 81180842
3-(4-chlorophenyl)sulfinylpentan-1-amine
CID 81328499
5-chloro-2-propylsulfinylaniline
CID 81175936
4-chloro-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655093

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-pentan-3-ylsulfinylaniline?
The IUPAC name of 4-chloro-2-pentan-3-ylsulfinylaniline (CID 81181297) is 4-chloro-2-pentan-3-ylsulfinylaniline.
What is the SMILES notation for 4-chloro-2-pentan-3-ylsulfinylaniline?
The canonical SMILES for 4-chloro-2-pentan-3-ylsulfinylaniline is CCC(CC)S(=O)c1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-pentan-3-ylsulfinylaniline?
The InChIKey is FBGNXZLOODHHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS/c1-3-9(4-2)15(14)11-7-8(12)5-6-10(11)13/h5-7,9H,3-4,13H2,1-2H3.
What are the key properties of 4-chloro-2-pentan-3-ylsulfinylaniline?
4-chloro-2-pentan-3-ylsulfinylaniline has a molecular weight of 245.78 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-pentan-3-ylsulfinylaniline is sourced from PubChem (CID 81181297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).