4-chloro-2-(propan-2-ylsulfinylmethyl)aniline

C10H14ClNOS — CID 79583038

IUPAC4-chloro-2-(propan-2-ylsulfinylmethyl)aniline
SMILESCC(C)S(=O)Cc1cc(Cl)ccc1N
InChIInChI=1S/C10H14ClNOS/c1-7(2)14(13)6-8-5-9(11)3-4-10(8)12/h3-5,7H,6,12H2,1-2H3
InChIKeySMMAQTVRCVHSAG-UHFFFAOYSA-N
MW231.75 g/mol
LogP2.58
Rot. Bonds3

About 4-chloro-2-(propan-2-ylsulfinylmethyl)aniline

4-chloro-2-(propan-2-ylsulfinylmethyl)aniline (PubChem CID 79583038) has the molecular formula C10H14ClNOS and a molecular weight of 231.75 g/mol. Its IUPAC name is 4-chloro-2-(propan-2-ylsulfinylmethyl)aniline.

Molecular Properties

Compound Name4-chloro-2-(propan-2-ylsulfinylmethyl)aniline
PubChem CID79583038
Molecular FormulaC10H14ClNOS
Molecular Weight231.75 g/mol
Exact Mass231.05
IUPAC Name4-chloro-2-(propan-2-ylsulfinylmethyl)aniline
SMILESCC(C)S(=O)Cc1cc(Cl)ccc1N
InChIInChI=1S/C10H14ClNOS/c1-7(2)14(13)6-8-5-9(11)3-4-10(8)12/h3-5,7H,6,12H2,1-2H3
InChIKeySMMAQTVRCVHSAG-UHFFFAOYSA-N
XLogP2.58
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.75
LogP ≤ 52.58
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

4-chloro-2-(3-methylbutylsulfinylmethyl)aniline
CID 107753972
2-(tert-butylsulfinylmethyl)-4-chloroaniline
CID 79582481
4-chloro-2-(thiophen-2-ylsulfinylmethyl)aniline
CID 79582643
N-(2-amino-5-chlorophenyl)-3-propan-2-ylsulfinylpropanamide
CID 61287045
4-chloro-2-propylaniline
CID 23348961
2-(butan-2-ylsulfinylmethyl)-4-fluoroaniline
CID 61303413
4-chloro-2-(methylaminomethyl)aniline
CID 21064005
5-chloro-2-[(4-propan-2-ylphenyl)sulfinylmethyl]aniline
CID 62100627
2-[(2-amino-5-chlorophenyl)methyl-propan-2-ylamino]acetamide
CID 79582552
4-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylaniline
CID 103051912
4-chloro-2-[[2-methylpropyl(pentan-3-yl)amino]methyl]aniline
CID 79583045
4-(propan-2-ylsulfinylmethyl)aniline
CID 61289451

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(propan-2-ylsulfinylmethyl)aniline?
The IUPAC name of 4-chloro-2-(propan-2-ylsulfinylmethyl)aniline (CID 79583038) is 4-chloro-2-(propan-2-ylsulfinylmethyl)aniline.
What is the SMILES notation for 4-chloro-2-(propan-2-ylsulfinylmethyl)aniline?
The canonical SMILES for 4-chloro-2-(propan-2-ylsulfinylmethyl)aniline is CC(C)S(=O)Cc1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-(propan-2-ylsulfinylmethyl)aniline?
The InChIKey is SMMAQTVRCVHSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNOS/c1-7(2)14(13)6-8-5-9(11)3-4-10(8)12/h3-5,7H,6,12H2,1-2H3.
What are the key properties of 4-chloro-2-(propan-2-ylsulfinylmethyl)aniline?
4-chloro-2-(propan-2-ylsulfinylmethyl)aniline has a molecular weight of 231.75 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(propan-2-ylsulfinylmethyl)aniline is sourced from PubChem (CID 79583038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).