2-[(4-methoxyphenyl)methylsulfanyl]aniline

C14H15NOS — CID 12770209

IUPAC2-[(4-methoxyphenyl)methylsulfanyl]aniline
SMILESCOc1ccc(CSc2ccccc2N)cc1
InChIInChI=1S/C14H15NOS/c1-16-12-8-6-11(7-9-12)10-17-14-5-3-2-4-13(14)15/h2-9H,10,15H2,1H3
InChIKeyRRXXUNAAMIXQAP-UHFFFAOYSA-N
MW245.35 g/mol
LogP3.57
Rot. Bonds4

About 2-[(4-methoxyphenyl)methylsulfanyl]aniline

2-[(4-methoxyphenyl)methylsulfanyl]aniline (PubChem CID 12770209) has the molecular formula C14H15NOS and a molecular weight of 245.35 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfanyl]aniline
PubChem CID12770209
Molecular FormulaC14H15NOS
Molecular Weight245.35 g/mol
Exact Mass245.09
IUPAC Name2-[(4-methoxyphenyl)methylsulfanyl]aniline
SMILESCOc1ccc(CSc2ccccc2N)cc1
InChIInChI=1S/C14H15NOS/c1-16-12-8-6-11(7-9-12)10-17-14-5-3-2-4-13(14)15/h2-9H,10,15H2,1H3
InChIKeyRRXXUNAAMIXQAP-UHFFFAOYSA-N
XLogP3.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.57
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 5376491
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CID 1490963
(Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(4-phenoxyphenyl)prop-2-enenitrile
CID 44283743
5-Benzylsulphonyl-o-anisidine
CID 76059
(E)-4-methoxystyryl-N-4-fluorophenyl Sulfonamide
CID 9857738
2-Aminophenyl 4-methoxyphenyl sulfide
CID 361295
2-(4-Methoxyphenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 317091
2-[[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]sulfonylamino]benzenesulfonamide
CID 42645780
4-[2-(4-Methoxyphenyl)ethenyl]aniline
CID 154910
2-[(4-methoxybenzyl)sulfanyl]-N-[2-(methylsulfanyl)phenyl]acetamide
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CID 956499

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]aniline?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]aniline (CID 12770209) is 2-[(4-methoxyphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfanyl]aniline?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfanyl]aniline is COc1ccc(CSc2ccccc2N)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfanyl]aniline?
The InChIKey is RRXXUNAAMIXQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NOS/c1-16-12-8-6-11(7-9-12)10-17-14-5-3-2-4-13(14)15/h2-9H,10,15H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methylsulfanyl]aniline?
2-[(4-methoxyphenyl)methylsulfanyl]aniline has a molecular weight of 245.35 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 12770209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).