2-[(2-methylphenyl)methylsulfanylmethyl]aniline

C15H17NS — CID 62055179

IUPAC2-[(2-methylphenyl)methylsulfanylmethyl]aniline
SMILESCc1ccccc1CSCc1ccccc1N
InChIInChI=1S/C15H17NS/c1-12-6-2-3-7-13(12)10-17-11-14-8-4-5-9-15(14)16/h2-9H,10-11,16H2,1H3
InChIKeyYGDMPJUWJPANBM-UHFFFAOYSA-N
MW243.38 g/mol
LogP4.01
Rot. Bonds4

About 2-[(2-methylphenyl)methylsulfanylmethyl]aniline

2-[(2-methylphenyl)methylsulfanylmethyl]aniline (PubChem CID 62055179) has the molecular formula C15H17NS and a molecular weight of 243.38 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylsulfanylmethyl]aniline.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylsulfanylmethyl]aniline
PubChem CID62055179
Molecular FormulaC15H17NS
Molecular Weight243.38 g/mol
Exact Mass243.11
IUPAC Name2-[(2-methylphenyl)methylsulfanylmethyl]aniline
SMILESCc1ccccc1CSCc1ccccc1N
InChIInChI=1S/C15H17NS/c1-12-6-2-3-7-13(12)10-17-11-14-8-4-5-9-15(14)16/h2-9H,10-11,16H2,1H3
InChIKeyYGDMPJUWJPANBM-UHFFFAOYSA-N
XLogP4.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylphenyl)methylsulfanylmethyl]furan
CID 78761613
[4-[(2-methylphenyl)methylsulfanylmethyl]phenyl]methanamine
CID 55112779
2-[3-[(2-methylphenyl)methylsulfanyl]propoxy]aniline
CID 62771581
[2-fluoro-3-[(2-methylphenyl)methylsulfanylmethyl]phenyl]methanamine
CID 107118915
3-methyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2-oxazole
CID 78820535
4-[(2-methylphenyl)methylsulfanylmethyl]phenol
CID 18959071
2-[(4-chlorophenyl)methylsulfanylmethyl]aniline
CID 115597560
N-(2-amino-6-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 62772095
[6-[(2-methylphenyl)methylsulfanylmethyl]-2-pyridinyl]hydrazine
CID 79233187
3-[2-[(2-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 62771774
4-[(2-methylphenyl)methylsulfanylmethyl]-2-nitroaniline
CID 62769498
2-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 62771925

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methylsulfanylmethyl]aniline?
The IUPAC name of 2-[(2-methylphenyl)methylsulfanylmethyl]aniline (CID 62055179) is 2-[(2-methylphenyl)methylsulfanylmethyl]aniline.
What is the SMILES notation for 2-[(2-methylphenyl)methylsulfanylmethyl]aniline?
The canonical SMILES for 2-[(2-methylphenyl)methylsulfanylmethyl]aniline is Cc1ccccc1CSCc1ccccc1N.
What is the InChIKey of 2-[(2-methylphenyl)methylsulfanylmethyl]aniline?
The InChIKey is YGDMPJUWJPANBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NS/c1-12-6-2-3-7-13(12)10-17-11-14-8-4-5-9-15(14)16/h2-9H,10-11,16H2,1H3.
What are the key properties of 2-[(2-methylphenyl)methylsulfanylmethyl]aniline?
2-[(2-methylphenyl)methylsulfanylmethyl]aniline has a molecular weight of 243.38 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylsulfanylmethyl]aniline is sourced from PubChem (CID 62055179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).