2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]aniline

C18H23NS — CID 2818586

IUPAC2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]aniline
SMILESCc1c(C)c(C)c(CSc2ccccc2N)c(C)c1C
InChIInChI=1S/C18H23NS/c1-11-12(2)14(4)16(15(5)13(11)3)10-20-18-9-7-6-8-17(18)19/h6-9H,10,19H2,1-5H3
InChIKeyFJSNGNBRXMOKHD-UHFFFAOYSA-N
MW285.46 g/mol
LogP5.10
Rot. Bonds3

About 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]aniline

2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]aniline (PubChem CID 2818586) has the molecular formula C18H23NS and a molecular weight of 285.46 g/mol. Its IUPAC name is 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]aniline
PubChem CID2818586
Molecular FormulaC18H23NS
Molecular Weight285.46 g/mol
Exact Mass285.16
IUPAC Name2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]aniline
SMILESCc1c(C)c(C)c(CSc2ccccc2N)c(C)c1C
InChIInChI=1S/C18H23NS/c1-11-12(2)14(4)16(15(5)13(11)3)10-20-18-9-7-6-8-17(18)19/h6-9H,10,19H2,1-5H3
InChIKeyFJSNGNBRXMOKHD-UHFFFAOYSA-N
XLogP5.10
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 ≤ 55.10
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-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]aniline?
The IUPAC name of 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]aniline (CID 2818586) is 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]aniline?
The canonical SMILES for 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]aniline is Cc1c(C)c(C)c(CSc2ccccc2N)c(C)c1C.
What is the InChIKey of 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]aniline?
The InChIKey is FJSNGNBRXMOKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS/c1-11-12(2)14(4)16(15(5)13(11)3)10-20-18-9-7-6-8-17(18)19/h6-9H,10,19H2,1-5H3.
What are the key properties of 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]aniline?
2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]aniline has a molecular weight of 285.46 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 2818586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).