3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline

C17H21NOS — CID 79830804

IUPAC3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline
SMILESCOc1cc(N)ccc1SCc1c(C)cc(C)cc1C
InChIInChI=1S/C17H21NOS/c1-11-7-12(2)15(13(3)8-11)10-20-17-6-5-14(18)9-16(17)19-4/h5-9H,10,18H2,1-4H3
InChIKeyJGJPYZDKDCXNCH-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.49
Rot. Bonds4

About 3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline

3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline (PubChem CID 79830804) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline
PubChem CID79830804
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline
SMILESCOc1cc(N)ccc1SCc1c(C)cc(C)cc1C
InChIInChI=1S/C17H21NOS/c1-11-7-12(2)15(13(3)8-11)10-20-17-6-5-14(18)9-16(17)19-4/h5-9H,10,18H2,1-4H3
InChIKeyJGJPYZDKDCXNCH-UHFFFAOYSA-N
XLogP4.49
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.49
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

3-methoxy-4-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline
CID 102881474
4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822264
3-methoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 79822864
3-methoxy-4-(2-methoxyethylsulfanyl)aniline
CID 79822502
4-(2-fluoroethylsulfanyl)-3-methoxyaniline
CID 80694260
4-[(3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822256
3-methoxy-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]aniline
CID 82893476
methyl 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79836506
2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid
CID 115461036
3-methoxy-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 79836671
3-methoxy-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline
CID 82866952
4-[(2-chloro-3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
CID 112652436

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline?
The IUPAC name of 3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline (CID 79830804) is 3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline?
The canonical SMILES for 3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline is COc1cc(N)ccc1SCc1c(C)cc(C)cc1C.
What is the InChIKey of 3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline?
The InChIKey is JGJPYZDKDCXNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-11-7-12(2)15(13(3)8-11)10-20-17-6-5-14(18)9-16(17)19-4/h5-9H,10,18H2,1-4H3.
What are the key properties of 3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline?
3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline has a molecular weight of 287.43 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 79830804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).