3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]aniline

C14H13Cl2NOS — CID 43304660

IUPAC3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]aniline
SMILESCOc1ccc(Cl)cc1CSc1c(N)cccc1Cl
InChIInChI=1S/C14H13Cl2NOS/c1-18-13-6-5-10(15)7-9(13)8-19-14-11(16)3-2-4-12(14)17/h2-7H,8,17H2,1H3
InChIKeyXIAQEJYKQUVXHR-UHFFFAOYSA-N
MW314.24 g/mol
LogP4.88
Rot. Bonds4

About 3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]aniline

3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]aniline (PubChem CID 43304660) has the molecular formula C14H13Cl2NOS and a molecular weight of 314.24 g/mol. Its IUPAC name is 3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]aniline
PubChem CID43304660
Molecular FormulaC14H13Cl2NOS
Molecular Weight314.24 g/mol
Exact Mass313.01
IUPAC Name3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]aniline
SMILESCOc1ccc(Cl)cc1CSc1c(N)cccc1Cl
InChIInChI=1S/C14H13Cl2NOS/c1-18-13-6-5-10(15)7-9(13)8-19-14-11(16)3-2-4-12(14)17/h2-7H,8,17H2,1H3
InChIKeyXIAQEJYKQUVXHR-UHFFFAOYSA-N
XLogP4.88
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]aniline
CID 81185133
4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 79527710
4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 79527794
5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]pyridin-2-amine
CID 43301933
4-[(5-chloro-2-methoxyphenyl)methylsulfanyl]phenol
CID 60864407
4-chloro-2-[[4-(chloromethyl)phenyl]sulfanylmethyl]-1-methoxybenzene
CID 113373738
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
1-(5-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)sulfanylpropan-2-amine
CID 66145992
2-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 79149364
4-chloro-2-[(2-methoxyphenyl)methyl]aniline
CID 68567469
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24501504
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]propane-1,2-diol
CID 71862901

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]aniline?
The IUPAC name of 3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]aniline (CID 43304660) is 3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]aniline?
The canonical SMILES for 3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]aniline is COc1ccc(Cl)cc1CSc1c(N)cccc1Cl.
What is the InChIKey of 3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]aniline?
The InChIKey is XIAQEJYKQUVXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NOS/c1-18-13-6-5-10(15)7-9(13)8-19-14-11(16)3-2-4-12(14)17/h2-7H,8,17H2,1H3.
What are the key properties of 3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]aniline?
3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]aniline has a molecular weight of 314.24 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 43304660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).