5-chloro-2-[(4-propan-2-ylphenyl)sulfinylmethyl]aniline

C16H18ClNOS — CID 62100627

IUPAC5-chloro-2-[(4-propan-2-ylphenyl)sulfinylmethyl]aniline
SMILESCC(C)c1ccc(S(=O)Cc2ccc(Cl)cc2N)cc1
InChIInChI=1S/C16H18ClNOS/c1-11(2)12-4-7-15(8-5-12)20(19)10-13-3-6-14(17)9-16(13)18/h3-9,11H,10,18H2,1-2H3
InChIKeyQZQYHVMHNZVEAO-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.35
Rot. Bonds4

About 5-chloro-2-[(4-propan-2-ylphenyl)sulfinylmethyl]aniline

5-chloro-2-[(4-propan-2-ylphenyl)sulfinylmethyl]aniline (PubChem CID 62100627) has the molecular formula C16H18ClNOS and a molecular weight of 307.85 g/mol. Its IUPAC name is 5-chloro-2-[(4-propan-2-ylphenyl)sulfinylmethyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[(4-propan-2-ylphenyl)sulfinylmethyl]aniline
PubChem CID62100627
Molecular FormulaC16H18ClNOS
Molecular Weight307.85 g/mol
Exact Mass307.08
IUPAC Name5-chloro-2-[(4-propan-2-ylphenyl)sulfinylmethyl]aniline
SMILESCC(C)c1ccc(S(=O)Cc2ccc(Cl)cc2N)cc1
InChIInChI=1S/C16H18ClNOS/c1-11(2)12-4-7-15(8-5-12)20(19)10-13-3-6-14(17)9-16(13)18/h3-9,11H,10,18H2,1-2H3
InChIKeyQZQYHVMHNZVEAO-UHFFFAOYSA-N
XLogP4.35
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.35
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

5-bromo-2-[(4-chlorophenyl)sulfinylmethyl]aniline
CID 114382351
[3-chloro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]phenyl]methanamine
CID 102670629
2-[(2,5-dichlorophenyl)sulfinylmethyl]-5-fluoroaniline
CID 64769008
2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81191175
3-fluoro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]benzonitrile
CID 64692306
[2-fluoro-3-[(4-propan-2-ylphenyl)sulfinylmethyl]phenyl]methanamine
CID 107120148
2-[(4-bromophenyl)sulfinylmethyl]-5-fluoroaniline
CID 64770378
4-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylaniline
CID 103051912
2-(2-amino-4-chlorophenyl)acetaldehyde
CID 87129897
4-chloro-2-(propan-2-ylsulfinylmethyl)aniline
CID 79583038
5-chloro-2-(cyclopentylsulfinylmethyl)aniline
CID 63115581
5-chloro-2-(propan-2-ylsulfanylmethyl)aniline
CID 62100769

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-propan-2-ylphenyl)sulfinylmethyl]aniline?
The IUPAC name of 5-chloro-2-[(4-propan-2-ylphenyl)sulfinylmethyl]aniline (CID 62100627) is 5-chloro-2-[(4-propan-2-ylphenyl)sulfinylmethyl]aniline.
What is the SMILES notation for 5-chloro-2-[(4-propan-2-ylphenyl)sulfinylmethyl]aniline?
The canonical SMILES for 5-chloro-2-[(4-propan-2-ylphenyl)sulfinylmethyl]aniline is CC(C)c1ccc(S(=O)Cc2ccc(Cl)cc2N)cc1.
What is the InChIKey of 5-chloro-2-[(4-propan-2-ylphenyl)sulfinylmethyl]aniline?
The InChIKey is QZQYHVMHNZVEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNOS/c1-11(2)12-4-7-15(8-5-12)20(19)10-13-3-6-14(17)9-16(13)18/h3-9,11H,10,18H2,1-2H3.
What are the key properties of 5-chloro-2-[(4-propan-2-ylphenyl)sulfinylmethyl]aniline?
5-chloro-2-[(4-propan-2-ylphenyl)sulfinylmethyl]aniline has a molecular weight of 307.85 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4-propan-2-ylphenyl)sulfinylmethyl]aniline is sourced from PubChem (CID 62100627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).