2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylaniline

C18H23NS — CID 79146462

IUPAC2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylaniline
SMILESCc1cccc(SCc2ccc(C(C)(C)C)cc2)c1N
InChIInChI=1S/C18H23NS/c1-13-6-5-7-16(17(13)19)20-12-14-8-10-15(11-9-14)18(2,3)4/h5-11H,12,19H2,1-4H3
InChIKeyCOUMWUVPKYRLKM-UHFFFAOYSA-N
MW285.46 g/mol
LogP5.17
Rot. Bonds3

About 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylaniline

2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylaniline (PubChem CID 79146462) has the molecular formula C18H23NS and a molecular weight of 285.46 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylaniline.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylaniline
PubChem CID79146462
Molecular FormulaC18H23NS
Molecular Weight285.46 g/mol
Exact Mass285.16
IUPAC Name2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylaniline
SMILESCc1cccc(SCc2ccc(C(C)(C)C)cc2)c1N
InChIInChI=1S/C18H23NS/c1-13-6-5-7-16(17(13)19)20-12-14-8-10-15(11-9-14)18(2,3)4/h5-11H,12,19H2,1-4H3
InChIKeyCOUMWUVPKYRLKM-UHFFFAOYSA-N
XLogP5.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.46
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylaniline?
The IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylaniline (CID 79146462) is 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylaniline.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylaniline?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylaniline is Cc1cccc(SCc2ccc(C(C)(C)C)cc2)c1N.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylaniline?
The InChIKey is COUMWUVPKYRLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS/c1-13-6-5-7-16(17(13)19)20-12-14-8-10-15(11-9-14)18(2,3)4/h5-11H,12,19H2,1-4H3.
What are the key properties of 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylaniline?
2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylaniline has a molecular weight of 285.46 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylaniline is sourced from PubChem (CID 79146462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).