3-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline

C11H16ClNO3S2 — CID 81186140

IUPAC3-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline
SMILESCCS(=O)(=O)CCCS(=O)c1c(N)cccc1Cl
InChIInChI=1S/C11H16ClNO3S2/c1-2-18(15,16)8-4-7-17(14)11-9(12)5-3-6-10(11)13/h3,5-6H,2,4,7-8,13H2,1H3
InChIKeyFMJZPKHACOMHOK-UHFFFAOYSA-N
MW309.84 g/mol
LogP1.85
Rot. Bonds6

About 3-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline

3-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline (PubChem CID 81186140) has the molecular formula C11H16ClNO3S2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 3-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline
PubChem CID81186140
Molecular FormulaC11H16ClNO3S2
Molecular Weight309.84 g/mol
Exact Mass309.03
IUPAC Name3-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline
SMILESCCS(=O)(=O)CCCS(=O)c1c(N)cccc1Cl
InChIInChI=1S/C11H16ClNO3S2/c1-2-18(15,16)8-4-7-17(14)11-9(12)5-3-6-10(11)13/h3,5-6H,2,4,7-8,13H2,1H3
InChIKeyFMJZPKHACOMHOK-UHFFFAOYSA-N
XLogP1.85
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-(3-methylsulfonylpropylsulfinyl)aniline
CID 81185705
3-chloro-2-propylsulfinylaniline
CID 81185466
3-chloro-2-(4-phenylbutylsulfinyl)aniline
CID 114335078
3-chloro-2-(methoxymethylsulfinyl)aniline
CID 81184118
4-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline
CID 81181219
3-chloro-2-(2-methylpropylsulfinyl)aniline
CID 81184949
3-chloro-2-(2-ethylhexylsulfinyl)aniline
CID 81185827
3-chloro-2-[(2-chlorophenyl)methylsulfinyl]aniline
CID 81185714
3-chloro-2-(cyclopropylmethylsulfinyl)aniline
CID 81184967
2-(2-amino-6-chlorophenyl)sulfinyl-N,N-dimethylacetamide
CID 81185117
3-chloro-2-(2-ethylsulfonylethylsulfanyl)aniline
CID 43807883
5-(2,6-dichlorophenyl)sulfinyl-2,2-dimethylpentan-1-amine
CID 115477764

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline?
The IUPAC name of 3-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline (CID 81186140) is 3-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline.
What is the SMILES notation for 3-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline?
The canonical SMILES for 3-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline is CCS(=O)(=O)CCCS(=O)c1c(N)cccc1Cl.
What is the InChIKey of 3-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline?
The InChIKey is FMJZPKHACOMHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO3S2/c1-2-18(15,16)8-4-7-17(14)11-9(12)5-3-6-10(11)13/h3,5-6H,2,4,7-8,13H2,1H3.
What are the key properties of 3-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline?
3-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline has a molecular weight of 309.84 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline is sourced from PubChem (CID 81186140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).