5-chloro-2-(cyclopentylsulfinylmethyl)aniline

C12H16ClNOS — CID 63115581

IUPAC5-chloro-2-(cyclopentylsulfinylmethyl)aniline
SMILESNc1cc(Cl)ccc1CS(=O)C1CCCC1
InChIInChI=1S/C12H16ClNOS/c13-10-6-5-9(12(14)7-10)8-16(15)11-3-1-2-4-11/h5-7,11H,1-4,8,14H2
InChIKeyUKYZHMXVHJFDFO-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.11
Rot. Bonds3

About 5-chloro-2-(cyclopentylsulfinylmethyl)aniline

5-chloro-2-(cyclopentylsulfinylmethyl)aniline (PubChem CID 63115581) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is 5-chloro-2-(cyclopentylsulfinylmethyl)aniline.

Molecular Properties

Compound Name5-chloro-2-(cyclopentylsulfinylmethyl)aniline
PubChem CID63115581
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name5-chloro-2-(cyclopentylsulfinylmethyl)aniline
SMILESNc1cc(Cl)ccc1CS(=O)C1CCCC1
InChIInChI=1S/C12H16ClNOS/c13-10-6-5-9(12(14)7-10)8-16(15)11-3-1-2-4-11/h5-7,11H,1-4,8,14H2
InChIKeyUKYZHMXVHJFDFO-UHFFFAOYSA-N
XLogP3.11
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.11
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-(cyclopentylsulfinylmethyl)-4-fluoroaniline
CID 63115418
5-chloro-2-(cyclohexylmethyl)aniline
CID 105481516
4-chloro-2-cycloheptylsulfinylaniline
CID 82935541
3-chloro-4-(cyclohexylsulfinylmethyl)benzonitrile
CID 102670554
[5-(cyclopentylsulfinylmethyl)-2-fluorophenyl]methanamine
CID 107881574
N-(2-amino-5-chlorophenyl)-4-cyclopentylsulfinylbutanamide
CID 63115237
5-chloro-2-[[cyclopentylmethyl(methyl)amino]methyl]aniline
CID 63632089
5-chloro-2-[(4-propan-2-ylphenyl)sulfinylmethyl]aniline
CID 62100627
2-[(2-amino-4-chlorophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512394
2-(2-amino-4-chlorophenyl)acetaldehyde
CID 87129897
5-chloro-2-[(2-methylcyclohexyl)oxymethyl]aniline
CID 55037355
2-(2-amino-4-chlorophenyl)sulfinyl-5-chloroaniline
CID 21272515

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(cyclopentylsulfinylmethyl)aniline?
The IUPAC name of 5-chloro-2-(cyclopentylsulfinylmethyl)aniline (CID 63115581) is 5-chloro-2-(cyclopentylsulfinylmethyl)aniline.
What is the SMILES notation for 5-chloro-2-(cyclopentylsulfinylmethyl)aniline?
The canonical SMILES for 5-chloro-2-(cyclopentylsulfinylmethyl)aniline is Nc1cc(Cl)ccc1CS(=O)C1CCCC1.
What is the InChIKey of 5-chloro-2-(cyclopentylsulfinylmethyl)aniline?
The InChIKey is UKYZHMXVHJFDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c13-10-6-5-9(12(14)7-10)8-16(15)11-3-1-2-4-11/h5-7,11H,1-4,8,14H2.
What are the key properties of 5-chloro-2-(cyclopentylsulfinylmethyl)aniline?
5-chloro-2-(cyclopentylsulfinylmethyl)aniline has a molecular weight of 257.79 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(cyclopentylsulfinylmethyl)aniline is sourced from PubChem (CID 63115581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).