3-chloro-2-(3-methylsulfonylpropylsulfinyl)aniline

C10H14ClNO3S2 — CID 81185705

IUPAC3-chloro-2-(3-methylsulfonylpropylsulfinyl)aniline
SMILESCS(=O)(=O)CCCS(=O)c1c(N)cccc1Cl
InChIInChI=1S/C10H14ClNO3S2/c1-17(14,15)7-3-6-16(13)10-8(11)4-2-5-9(10)12/h2,4-5H,3,6-7,12H2,1H3
InChIKeyTTXFCMHLACBNDE-UHFFFAOYSA-N
MW295.81 g/mol
LogP1.46
Rot. Bonds5

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

3-chloro-2-(3-methylsulfonylpropylsulfinyl)aniline (PubChem CID 81185705) has the molecular formula C10H14ClNO3S2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 3-chloro-2-(3-methylsulfonylpropylsulfinyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(3-methylsulfonylpropylsulfinyl)aniline
PubChem CID81185705
Molecular FormulaC10H14ClNO3S2
Molecular Weight295.81 g/mol
Exact Mass295.01
IUPAC Name3-chloro-2-(3-methylsulfonylpropylsulfinyl)aniline
SMILESCS(=O)(=O)CCCS(=O)c1c(N)cccc1Cl
InChIInChI=1S/C10H14ClNO3S2/c1-17(14,15)7-3-6-16(13)10-8(11)4-2-5-9(10)12/h2,4-5H,3,6-7,12H2,1H3
InChIKeyTTXFCMHLACBNDE-UHFFFAOYSA-N
XLogP1.46
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 51.46
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-ethylsulfonylpropylsulfinyl)aniline
CID 81186140
3-chloro-2-propylsulfinylaniline
CID 81185466
3-chloro-2-(4-phenylbutylsulfinyl)aniline
CID 114335078
3-chloro-2-(methoxymethylsulfinyl)aniline
CID 81184118
3-chloro-2-(2-methylpropylsulfinyl)aniline
CID 81184949
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-ethylhexylsulfinyl)aniline
CID 81185827
3-chloro-2-(2-methylsulfonylethylsulfonylmethyl)aniline
CID 55242259
5-bromo-2-(3-methylsulfonylpropylsulfinyl)aniline
CID 81184724
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-methylsulfonylpropylsulfinyl)aniline?
The IUPAC name of 3-chloro-2-(3-methylsulfonylpropylsulfinyl)aniline (CID 81185705) is 3-chloro-2-(3-methylsulfonylpropylsulfinyl)aniline.
What is the SMILES notation for 3-chloro-2-(3-methylsulfonylpropylsulfinyl)aniline?
The canonical SMILES for 3-chloro-2-(3-methylsulfonylpropylsulfinyl)aniline is CS(=O)(=O)CCCS(=O)c1c(N)cccc1Cl.
What is the InChIKey of 3-chloro-2-(3-methylsulfonylpropylsulfinyl)aniline?
The InChIKey is TTXFCMHLACBNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO3S2/c1-17(14,15)7-3-6-16(13)10-8(11)4-2-5-9(10)12/h2,4-5H,3,6-7,12H2,1H3.
What are the key properties of 3-chloro-2-(3-methylsulfonylpropylsulfinyl)aniline?
3-chloro-2-(3-methylsulfonylpropylsulfinyl)aniline has a molecular weight of 295.81 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(3-methylsulfonylpropylsulfinyl)aniline is sourced from PubChem (CID 81185705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).