2-[bis(methylsulfanyl)methyl]-5-chloroaniline

C9H12ClNS2 — CID 13465657

IUPAC2-[bis(methylsulfanyl)methyl]-5-chloroaniline
SMILESCSC(SC)c1ccc(Cl)cc1N
InChIInChI=1S/C9H12ClNS2/c1-12-9(13-2)7-4-3-6(10)5-8(7)11/h3-5,9H,11H2,1-2H3
InChIKeyWNGHHXSLBXAOEY-UHFFFAOYSA-N
MW233.79 g/mol
LogP3.65
Rot. Bonds3

About 2-[bis(methylsulfanyl)methyl]-5-chloroaniline

2-[bis(methylsulfanyl)methyl]-5-chloroaniline (PubChem CID 13465657) has the molecular formula C9H12ClNS2 and a molecular weight of 233.79 g/mol. Its IUPAC name is 2-[bis(methylsulfanyl)methyl]-5-chloroaniline.

Molecular Properties

Compound Name2-[bis(methylsulfanyl)methyl]-5-chloroaniline
PubChem CID13465657
Molecular FormulaC9H12ClNS2
Molecular Weight233.79 g/mol
Exact Mass233.01
IUPAC Name2-[bis(methylsulfanyl)methyl]-5-chloroaniline
SMILESCSC(SC)c1ccc(Cl)cc1N
InChIInChI=1S/C9H12ClNS2/c1-12-9(13-2)7-4-3-6(10)5-8(7)11/h3-5,9H,11H2,1-2H3
InChIKeyWNGHHXSLBXAOEY-UHFFFAOYSA-N
XLogP3.65
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.79
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-methylsulfanylaniline;hydrochloride
CID 122360132
2-(2-amino-4-chlorophenyl)-2-hydroxyacetic acid
CID 119022800
5-chloro-2-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]aniline
CID 67350572
1-(2-amino-4-chlorophenyl)ethane-1,2-diamine
CID 55270734
2-[amino(cyclopropyl)methyl]-5-chloroaniline
CID 55270347
3-amino-1-(2-amino-4-chlorophenyl)propan-1-ol
CID 105453264
2-[(1R)-1-aminoethyl]-4-chloroaniline;hydrochloride
CID 171214203
5-chloro-2-(1-hydrazinyl-4-methylpentyl)aniline
CID 105224018
5-chloro-2-ethylsulfanylaniline;hydrochloride
CID 17381710
5-chloro-2-(1-hydrazinyl-2-methylbutyl)aniline
CID 105224215
5-chloro-2-(1-hydrazinyl-2-methoxyethyl)aniline
CID 105224234
2-[bis(phenylsulfanyl)methyl]-4-chloroaniline
CID 13465675

Frequently Asked Questions

What is the IUPAC name of 2-[bis(methylsulfanyl)methyl]-5-chloroaniline?
The IUPAC name of 2-[bis(methylsulfanyl)methyl]-5-chloroaniline (CID 13465657) is 2-[bis(methylsulfanyl)methyl]-5-chloroaniline.
What is the SMILES notation for 2-[bis(methylsulfanyl)methyl]-5-chloroaniline?
The canonical SMILES for 2-[bis(methylsulfanyl)methyl]-5-chloroaniline is CSC(SC)c1ccc(Cl)cc1N.
What is the InChIKey of 2-[bis(methylsulfanyl)methyl]-5-chloroaniline?
The InChIKey is WNGHHXSLBXAOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNS2/c1-12-9(13-2)7-4-3-6(10)5-8(7)11/h3-5,9H,11H2,1-2H3.
What are the key properties of 2-[bis(methylsulfanyl)methyl]-5-chloroaniline?
2-[bis(methylsulfanyl)methyl]-5-chloroaniline has a molecular weight of 233.79 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(methylsulfanyl)methyl]-5-chloroaniline is sourced from PubChem (CID 13465657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).