3-chloro-2-[(4-methoxyphenyl)sulfanylmethyl]aniline

C14H14ClNOS — CID 63746464

IUPAC3-chloro-2-[(4-methoxyphenyl)sulfanylmethyl]aniline
SMILESCOc1ccc(SCc2c(N)cccc2Cl)cc1
InChIInChI=1S/C14H14ClNOS/c1-17-10-5-7-11(8-6-10)18-9-12-13(15)3-2-4-14(12)16/h2-8H,9,16H2,1H3
InChIKeyOPNYYANROKHZMM-UHFFFAOYSA-N
MW279.79 g/mol
LogP4.22
Rot. Bonds4

About 3-chloro-2-[(4-methoxyphenyl)sulfanylmethyl]aniline

3-chloro-2-[(4-methoxyphenyl)sulfanylmethyl]aniline (PubChem CID 63746464) has the molecular formula C14H14ClNOS and a molecular weight of 279.79 g/mol. Its IUPAC name is 3-chloro-2-[(4-methoxyphenyl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(4-methoxyphenyl)sulfanylmethyl]aniline
PubChem CID63746464
Molecular FormulaC14H14ClNOS
Molecular Weight279.79 g/mol
Exact Mass279.05
IUPAC Name3-chloro-2-[(4-methoxyphenyl)sulfanylmethyl]aniline
SMILESCOc1ccc(SCc2c(N)cccc2Cl)cc1
InChIInChI=1S/C14H14ClNOS/c1-17-10-5-7-11(8-6-10)18-9-12-13(15)3-2-4-14(12)16/h2-8H,9,16H2,1H3
InChIKeyOPNYYANROKHZMM-UHFFFAOYSA-N
XLogP4.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 54.22
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

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CID 55242063
3-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)aniline
CID 115478403
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 2524873
3-chloro-2-(3-methylbutan-2-ylsulfanylmethyl)aniline
CID 107748650
[3-chloro-4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]methanamine
CID 102669110
[2-fluoro-3-[(4-methoxyphenyl)sulfanylmethyl]phenyl]methanamine
CID 107118884
3-bromo-2-(naphthalen-2-ylsulfanylmethyl)aniline
CID 43519161
2-chloro-5-[(3-methoxyphenyl)sulfanylmethyl]aniline
CID 43350014
4-bromo-2-chloro-1-[(4-methoxyphenyl)sulfanylmethyl]benzene
CID 113471420
N-[[2-chloro-6-(4-methoxyphenyl)sulfanylphenyl]methyl]propan-2-amine
CID 63804574
3-chloro-2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]aniline
CID 55242255
N-[(2,6-dichlorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 66241780

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(4-methoxyphenyl)sulfanylmethyl]aniline?
The IUPAC name of 3-chloro-2-[(4-methoxyphenyl)sulfanylmethyl]aniline (CID 63746464) is 3-chloro-2-[(4-methoxyphenyl)sulfanylmethyl]aniline.
What is the SMILES notation for 3-chloro-2-[(4-methoxyphenyl)sulfanylmethyl]aniline?
The canonical SMILES for 3-chloro-2-[(4-methoxyphenyl)sulfanylmethyl]aniline is COc1ccc(SCc2c(N)cccc2Cl)cc1.
What is the InChIKey of 3-chloro-2-[(4-methoxyphenyl)sulfanylmethyl]aniline?
The InChIKey is OPNYYANROKHZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNOS/c1-17-10-5-7-11(8-6-10)18-9-12-13(15)3-2-4-14(12)16/h2-8H,9,16H2,1H3.
What are the key properties of 3-chloro-2-[(4-methoxyphenyl)sulfanylmethyl]aniline?
3-chloro-2-[(4-methoxyphenyl)sulfanylmethyl]aniline has a molecular weight of 279.79 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(4-methoxyphenyl)sulfanylmethyl]aniline is sourced from PubChem (CID 63746464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).