1-tert-butylsulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-one

C15H22O2S — CID 65133136

IUPAC1-tert-butylsulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-one
SMILESCOc1ccc(C)cc1CC(=O)CSC(C)(C)C
InChIInChI=1S/C15H22O2S/c1-11-6-7-14(17-5)12(8-11)9-13(16)10-18-15(2,3)4/h6-8H,9-10H2,1-5H3
InChIKeyNGPNZMCPQHWYBH-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.65
Rot. Bonds5

About 1-tert-butylsulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-one

1-tert-butylsulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-one (PubChem CID 65133136) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-one
PubChem CID65133136
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Name1-tert-butylsulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-one
SMILESCOc1ccc(C)cc1CC(=O)CSC(C)(C)C
InChIInChI=1S/C15H22O2S/c1-11-6-7-14(17-5)12(8-11)9-13(16)10-18-15(2,3)4/h6-8H,9-10H2,1-5H3
InChIKeyNGPNZMCPQHWYBH-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-tert-butylsulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-1-(2-methoxy-5-methylphenyl)-4-methylpentan-2-one
CID 116581195
1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 114965749
1-(2-methoxy-5-methylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one
CID 79056851
1-(2-methoxy-5-methylphenyl)-3-(4-methoxyphenyl)propan-2-one
CID 62159649
1-anilino-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 116555445
1-(2-methoxy-5-methylphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one
CID 116588701
1-tert-butylsulfanyl-3-(3-methylphenyl)propan-2-one
CID 65133870
6-amino-1-(2-methoxy-5-methylphenyl)hexan-2-one
CID 116572089
3-amino-1-(2-methoxy-5-methylphenyl)-4,4-dimethylpentan-2-one
CID 116611554
1-(2-methoxy-5-methylphenyl)nonan-2-one
CID 114965759
2-(2-methoxy-5-methylphenyl)-N-methylacetamide
CID 39969431
1-chloro-1,1-difluoro-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 112574712

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-one?
The IUPAC name of 1-tert-butylsulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-one (CID 65133136) is 1-tert-butylsulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-one.
What is the SMILES notation for 1-tert-butylsulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-one?
The canonical SMILES for 1-tert-butylsulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-one is COc1ccc(C)cc1CC(=O)CSC(C)(C)C.
What is the InChIKey of 1-tert-butylsulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-one?
The InChIKey is NGPNZMCPQHWYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2S/c1-11-6-7-14(17-5)12(8-11)9-13(16)10-18-15(2,3)4/h6-8H,9-10H2,1-5H3.
What are the key properties of 1-tert-butylsulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-one?
1-tert-butylsulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-one has a molecular weight of 266.41 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-one is sourced from PubChem (CID 65133136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).