2-tert-butylsulfanyl-1-(2,4-dimethoxyphenyl)ethanone

C14H20O3S — CID 60645739

IUPAC2-tert-butylsulfanyl-1-(2,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSC(C)(C)C)c(OC)c1
InChIInChI=1S/C14H20O3S/c1-14(2,3)18-9-12(15)11-7-6-10(16-4)8-13(11)17-5/h6-8H,9H2,1-5H3
InChIKeyGJFMJVBWMNLAHH-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.42
Rot. Bonds5

About 2-tert-butylsulfanyl-1-(2,4-dimethoxyphenyl)ethanone

2-tert-butylsulfanyl-1-(2,4-dimethoxyphenyl)ethanone (PubChem CID 60645739) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-(2,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-(2,4-dimethoxyphenyl)ethanone
PubChem CID60645739
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name2-tert-butylsulfanyl-1-(2,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSC(C)(C)C)c(OC)c1
InChIInChI=1S/C14H20O3S/c1-14(2,3)18-9-12(15)11-7-6-10(16-4)8-13(11)17-5/h6-8H,9H2,1-5H3
InChIKeyGJFMJVBWMNLAHH-UHFFFAOYSA-N
XLogP3.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone
CID 2647989
3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350
1-(2,4-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 93191408
2-[(4-aminophenyl)methylsulfanyl]-1-(2,4-dimethoxyphenyl)ethanone
CID 94805198
4-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 56984225
1-(2,4-dimethoxyphenyl)-2-quinolin-2-ylsulfanylethanone
CID 7755035
1-(2,4-dimethoxyphenyl)-2-morpholin-4-ylethanone
CID 82050526
2-(1-adamantylsulfanyl)-1-(2,4-dimethoxyphenyl)ethanone
CID 8513275
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
tert-butyl 2,4-dimethoxybenzoate
CID 63897355
3-chloro-1-(2,4-dimethoxyphenyl)-2,2-dimethylpropan-1-one
CID 146006279

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-1-(2,4-dimethoxyphenyl)ethanone?
The IUPAC name of 2-tert-butylsulfanyl-1-(2,4-dimethoxyphenyl)ethanone (CID 60645739) is 2-tert-butylsulfanyl-1-(2,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-tert-butylsulfanyl-1-(2,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-tert-butylsulfanyl-1-(2,4-dimethoxyphenyl)ethanone is COc1ccc(C(=O)CSC(C)(C)C)c(OC)c1.
What is the InChIKey of 2-tert-butylsulfanyl-1-(2,4-dimethoxyphenyl)ethanone?
The InChIKey is GJFMJVBWMNLAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-14(2,3)18-9-12(15)11-7-6-10(16-4)8-13(11)17-5/h6-8H,9H2,1-5H3.
What are the key properties of 2-tert-butylsulfanyl-1-(2,4-dimethoxyphenyl)ethanone?
2-tert-butylsulfanyl-1-(2,4-dimethoxyphenyl)ethanone has a molecular weight of 268.38 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-1-(2,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 60645739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).