5-chloro-2-(3,3-dimethylbutylsulfinyl)aniline

C12H18ClNOS — CID 81175330

IUPAC5-chloro-2-(3,3-dimethylbutylsulfinyl)aniline
SMILESCC(C)(C)CCS(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C12H18ClNOS/c1-12(2,3)6-7-16(15)11-5-4-9(13)8-10(11)14/h4-5,8H,6-7,14H2,1-3H3
InChIKeyAKBXIIBAVIKKIQ-UHFFFAOYSA-N
MW259.80 g/mol
LogP3.47
Rot. Bonds3

About 5-chloro-2-(3,3-dimethylbutylsulfinyl)aniline

5-chloro-2-(3,3-dimethylbutylsulfinyl)aniline (PubChem CID 81175330) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 5-chloro-2-(3,3-dimethylbutylsulfinyl)aniline.

Molecular Properties

Compound Name5-chloro-2-(3,3-dimethylbutylsulfinyl)aniline
PubChem CID81175330
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name5-chloro-2-(3,3-dimethylbutylsulfinyl)aniline
SMILESCC(C)(C)CCS(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C12H18ClNOS/c1-12(2,3)6-7-16(15)11-5-4-9(13)8-10(11)14/h4-5,8H,6-7,14H2,1-3H3
InChIKeyAKBXIIBAVIKKIQ-UHFFFAOYSA-N
XLogP3.47
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 53.47
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

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CID 81175948
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CID 81175808
5-chloro-2-[(4-chlorophenyl)methylsulfinyl]aniline
CID 81175311
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CID 81175579
5-chloro-2-[2-(3-methylbutoxy)ethylsulfinyl]aniline
CID 81175813
2-(2-amino-4-chlorophenyl)sulfinyl-5-chloroaniline
CID 21272515
5-chloro-2-(2,2-difluoroethylsulfinyl)aniline
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5-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline
CID 116525458
4-chloro-2-propylsulfinylaniline
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,3-dimethylbutylsulfinyl)aniline?
The IUPAC name of 5-chloro-2-(3,3-dimethylbutylsulfinyl)aniline (CID 81175330) is 5-chloro-2-(3,3-dimethylbutylsulfinyl)aniline.
What is the SMILES notation for 5-chloro-2-(3,3-dimethylbutylsulfinyl)aniline?
The canonical SMILES for 5-chloro-2-(3,3-dimethylbutylsulfinyl)aniline is CC(C)(C)CCS(=O)c1ccc(Cl)cc1N.
What is the InChIKey of 5-chloro-2-(3,3-dimethylbutylsulfinyl)aniline?
The InChIKey is AKBXIIBAVIKKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-12(2,3)6-7-16(15)11-5-4-9(13)8-10(11)14/h4-5,8H,6-7,14H2,1-3H3.
What are the key properties of 5-chloro-2-(3,3-dimethylbutylsulfinyl)aniline?
5-chloro-2-(3,3-dimethylbutylsulfinyl)aniline has a molecular weight of 259.80 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,3-dimethylbutylsulfinyl)aniline is sourced from PubChem (CID 81175330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).