2-[(4-aminophenyl)methylsulfanyl]-1-(2,4-dimethoxyphenyl)ethanone

C17H19NO3S — CID 94805198

IUPAC2-[(4-aminophenyl)methylsulfanyl]-1-(2,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSCc2ccc(N)cc2)c(OC)c1
InChIInChI=1S/C17H19NO3S/c1-20-14-7-8-15(17(9-14)21-2)16(19)11-22-10-12-3-5-13(18)6-4-12/h3-9H,10-11,18H2,1-2H3
InChIKeyMRKWBAFNFUDIKY-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.40
Rot. Bonds7

About 2-[(4-aminophenyl)methylsulfanyl]-1-(2,4-dimethoxyphenyl)ethanone

2-[(4-aminophenyl)methylsulfanyl]-1-(2,4-dimethoxyphenyl)ethanone (PubChem CID 94805198) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methylsulfanyl]-1-(2,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(4-aminophenyl)methylsulfanyl]-1-(2,4-dimethoxyphenyl)ethanone
PubChem CID94805198
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name2-[(4-aminophenyl)methylsulfanyl]-1-(2,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSCc2ccc(N)cc2)c(OC)c1
InChIInChI=1S/C17H19NO3S/c1-20-14-7-8-15(17(9-14)21-2)16(19)11-22-10-12-3-5-13(18)6-4-12/h3-9H,10-11,18H2,1-2H3
InChIKeyMRKWBAFNFUDIKY-UHFFFAOYSA-N
XLogP3.40
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone
CID 2647989
2-tert-butylsulfanyl-1-(2,4-dimethoxyphenyl)ethanone
CID 60645739
4-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 56984225
2-benzylsulfanyl-1-(2-methoxyphenyl)ethanone
CID 43218473
ethyl 8-(2,4-dimethoxyphenyl)-8-oxooctanoate
CID 24727597
1-(2,4-dimethoxyphenyl)pent-3-yn-1-one
CID 114964937
3-(4-amino-2-methoxyphenyl)-3-oxopropanoic acid
CID 146619681
3-(2,4-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 94698324
3-amino-1-(2-ethoxy-4-methoxyphenyl)propan-1-one
CID 117319761
2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride
CID 13273375
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate
CID 55459847

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methylsulfanyl]-1-(2,4-dimethoxyphenyl)ethanone?
The IUPAC name of 2-[(4-aminophenyl)methylsulfanyl]-1-(2,4-dimethoxyphenyl)ethanone (CID 94805198) is 2-[(4-aminophenyl)methylsulfanyl]-1-(2,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-[(4-aminophenyl)methylsulfanyl]-1-(2,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-[(4-aminophenyl)methylsulfanyl]-1-(2,4-dimethoxyphenyl)ethanone is COc1ccc(C(=O)CSCc2ccc(N)cc2)c(OC)c1.
What is the InChIKey of 2-[(4-aminophenyl)methylsulfanyl]-1-(2,4-dimethoxyphenyl)ethanone?
The InChIKey is MRKWBAFNFUDIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-20-14-7-8-15(17(9-14)21-2)16(19)11-22-10-12-3-5-13(18)6-4-12/h3-9H,10-11,18H2,1-2H3.
What are the key properties of 2-[(4-aminophenyl)methylsulfanyl]-1-(2,4-dimethoxyphenyl)ethanone?
2-[(4-aminophenyl)methylsulfanyl]-1-(2,4-dimethoxyphenyl)ethanone has a molecular weight of 317.41 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methylsulfanyl]-1-(2,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 94805198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).