3-[(3-chlorophenyl)sulfanylmethyl]-5-methoxyaniline

C14H14ClNOS — CID 81150434

IUPAC3-[(3-chlorophenyl)sulfanylmethyl]-5-methoxyaniline
SMILESCOc1cc(N)cc(CSc2cccc(Cl)c2)c1
InChIInChI=1S/C14H14ClNOS/c1-17-13-6-10(5-12(16)8-13)9-18-14-4-2-3-11(15)7-14/h2-8H,9,16H2,1H3
InChIKeyXGVNQDKAGIVHAS-UHFFFAOYSA-N
MW279.79 g/mol
LogP4.22
Rot. Bonds4

About 3-[(3-chlorophenyl)sulfanylmethyl]-5-methoxyaniline

3-[(3-chlorophenyl)sulfanylmethyl]-5-methoxyaniline (PubChem CID 81150434) has the molecular formula C14H14ClNOS and a molecular weight of 279.79 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)sulfanylmethyl]-5-methoxyaniline.

Molecular Properties

Compound Name3-[(3-chlorophenyl)sulfanylmethyl]-5-methoxyaniline
PubChem CID81150434
Molecular FormulaC14H14ClNOS
Molecular Weight279.79 g/mol
Exact Mass279.05
IUPAC Name3-[(3-chlorophenyl)sulfanylmethyl]-5-methoxyaniline
SMILESCOc1cc(N)cc(CSc2cccc(Cl)c2)c1
InChIInChI=1S/C14H14ClNOS/c1-17-13-6-10(5-12(16)8-13)9-18-14-4-2-3-11(15)7-14/h2-8H,9,16H2,1H3
InChIKeyXGVNQDKAGIVHAS-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

3-methoxy-5-(phenylsulfanylmethyl)aniline
CID 81150568
3-methoxy-5-(thiophen-2-ylsulfanylmethyl)aniline
CID 81149924
5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 65342026
2-chloro-5-[(3-methoxyphenyl)sulfanylmethyl]aniline
CID 43350014
3-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine
CID 65325725
[5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]boronic acid
CID 62647041
3-(3-chlorophenoxy)-5-methoxyaniline
CID 80748712
5-[(3-chlorophenyl)sulfanylmethyl]pyridin-2-amine
CID 62646506
2-[(3-chlorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-amine
CID 66146663
2-chloro-4-[(3-methoxyphenyl)sulfanylmethyl]pyridine
CID 62046322
2-[(3-amino-5-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 81150072
2-(3-chlorophenyl)sulfanyl-1-(3-methoxyphenyl)ethanone
CID 55101851

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)sulfanylmethyl]-5-methoxyaniline?
The IUPAC name of 3-[(3-chlorophenyl)sulfanylmethyl]-5-methoxyaniline (CID 81150434) is 3-[(3-chlorophenyl)sulfanylmethyl]-5-methoxyaniline.
What is the SMILES notation for 3-[(3-chlorophenyl)sulfanylmethyl]-5-methoxyaniline?
The canonical SMILES for 3-[(3-chlorophenyl)sulfanylmethyl]-5-methoxyaniline is COc1cc(N)cc(CSc2cccc(Cl)c2)c1.
What is the InChIKey of 3-[(3-chlorophenyl)sulfanylmethyl]-5-methoxyaniline?
The InChIKey is XGVNQDKAGIVHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNOS/c1-17-13-6-10(5-12(16)8-13)9-18-14-4-2-3-11(15)7-14/h2-8H,9,16H2,1H3.
What are the key properties of 3-[(3-chlorophenyl)sulfanylmethyl]-5-methoxyaniline?
3-[(3-chlorophenyl)sulfanylmethyl]-5-methoxyaniline 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-[(3-chlorophenyl)sulfanylmethyl]-5-methoxyaniline is sourced from PubChem (CID 81150434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).