4-[(4-methylphenyl)methylsulfanylmethyl]aniline

C15H17NS — CID 82177912

IUPAC4-[(4-methylphenyl)methylsulfanylmethyl]aniline
SMILESCc1ccc(CSCc2ccc(N)cc2)cc1
InChIInChI=1S/C15H17NS/c1-12-2-4-13(5-3-12)10-17-11-14-6-8-15(16)9-7-14/h2-9H,10-11,16H2,1H3
InChIKeyGGPVXCHHKLOHDC-UHFFFAOYSA-N
MW243.38 g/mol
LogP4.01
Rot. Bonds4

About 4-[(4-methylphenyl)methylsulfanylmethyl]aniline

4-[(4-methylphenyl)methylsulfanylmethyl]aniline (PubChem CID 82177912) has the molecular formula C15H17NS and a molecular weight of 243.38 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methylsulfanylmethyl]aniline.

Molecular Properties

Compound Name4-[(4-methylphenyl)methylsulfanylmethyl]aniline
PubChem CID82177912
Molecular FormulaC15H17NS
Molecular Weight243.38 g/mol
Exact Mass243.11
IUPAC Name4-[(4-methylphenyl)methylsulfanylmethyl]aniline
SMILESCc1ccc(CSCc2ccc(N)cc2)cc1
InChIInChI=1S/C15H17NS/c1-12-2-4-13(5-3-12)10-17-11-14-6-8-15(16)9-7-14/h2-9H,10-11,16H2,1H3
InChIKeyGGPVXCHHKLOHDC-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(4-fluorophenyl)methylsulfanylmethyl]aniline
CID 82177943
4-methylaniline;trihydrofluoride
CID 70169513
4-methylaniline trifluoride
CID 22627679
4-[2,2-dimethyl-3-(4-methylphenyl)propyl]aniline
CID 170390648
1-methyl-4-(methylsulfanylmethylsulfanylmethyl)benzene
CID 134212555
4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile
CID 82178515
CID 173375065
CID 173375065
2-[(4-aminophenyl)methylsulfanyl]ethanol
CID 43617415
6-[(4-methylphenyl)methylsulfanyl]pyridin-3-amine
CID 43301491
4-chloro-3-[(4-methylphenyl)methylsulfanyl]aniline
CID 79134358
4-ethylaniline;methane;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline
CID 157414016
ethane;4-(4-methylphenyl)aniline
CID 142892908

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methylsulfanylmethyl]aniline?
The IUPAC name of 4-[(4-methylphenyl)methylsulfanylmethyl]aniline (CID 82177912) is 4-[(4-methylphenyl)methylsulfanylmethyl]aniline.
What is the SMILES notation for 4-[(4-methylphenyl)methylsulfanylmethyl]aniline?
The canonical SMILES for 4-[(4-methylphenyl)methylsulfanylmethyl]aniline is Cc1ccc(CSCc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methylsulfanylmethyl]aniline?
The InChIKey is GGPVXCHHKLOHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NS/c1-12-2-4-13(5-3-12)10-17-11-14-6-8-15(16)9-7-14/h2-9H,10-11,16H2,1H3.
What are the key properties of 4-[(4-methylphenyl)methylsulfanylmethyl]aniline?
4-[(4-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 4-[(4-methylphenyl)methylsulfanylmethyl]aniline is sourced from PubChem (CID 82177912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).