1-(5-methyl-2-prop-2-enoxyphenyl)-2-propylsulfanylethanone

C15H20O2S — CID 82052126

IUPAC1-(5-methyl-2-prop-2-enoxyphenyl)-2-propylsulfanylethanone
SMILESC=CCOc1ccc(C)cc1C(=O)CSCCC
InChIInChI=1S/C15H20O2S/c1-4-8-17-15-7-6-12(3)10-13(15)14(16)11-18-9-5-2/h4,6-7,10H,1,5,8-9,11H2,2-3H3
InChIKeyNKMRUZPRMLCGCG-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.89
Rot. Bonds8

About 1-(5-methyl-2-prop-2-enoxyphenyl)-2-propylsulfanylethanone

1-(5-methyl-2-prop-2-enoxyphenyl)-2-propylsulfanylethanone (PubChem CID 82052126) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-(5-methyl-2-prop-2-enoxyphenyl)-2-propylsulfanylethanone.

Molecular Properties

Compound Name1-(5-methyl-2-prop-2-enoxyphenyl)-2-propylsulfanylethanone
PubChem CID82052126
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name1-(5-methyl-2-prop-2-enoxyphenyl)-2-propylsulfanylethanone
SMILESC=CCOc1ccc(C)cc1C(=O)CSCCC
InChIInChI=1S/C15H20O2S/c1-4-8-17-15-7-6-12(3)10-13(15)14(16)11-18-9-5-2/h4,6-7,10H,1,5,8-9,11H2,2-3H3
InChIKeyNKMRUZPRMLCGCG-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylpiperazin-1-yl)-1-(5-methyl-2-prop-2-enoxyphenyl)ethanone
CID 93192801
1-(5-methyl-2-prop-2-enoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82052110
2-(2,6-dimethylmorpholin-4-yl)-1-(5-methyl-2-prop-2-enoxyphenyl)ethanone
CID 82052122
1-(2-methoxy-4,5-dimethylphenyl)-2-propylsulfanylethanone
CID 82053856
1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-propylsulfanylethanone
CID 82051274
4-methyl-2-prop-2-enoxybenzoic acid
CID 23510388
1-(2-ethoxy-5-methylphenyl)-2-(furan-2-ylmethylsulfanyl)ethanone
CID 82050687
1-(2-methoxy-5-methylphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 65137967
2-ethoxy-5-(2-propylsulfanylacetyl)benzoic acid
CID 82052395
2,4-dimethyl-1-prop-2-enoxybenzene
CID 3023179
1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone
CID 82053582
methyl 2-but-3-enoxy-5-methylbenzoate
CID 90317571

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-2-prop-2-enoxyphenyl)-2-propylsulfanylethanone?
The IUPAC name of 1-(5-methyl-2-prop-2-enoxyphenyl)-2-propylsulfanylethanone (CID 82052126) is 1-(5-methyl-2-prop-2-enoxyphenyl)-2-propylsulfanylethanone.
What is the SMILES notation for 1-(5-methyl-2-prop-2-enoxyphenyl)-2-propylsulfanylethanone?
The canonical SMILES for 1-(5-methyl-2-prop-2-enoxyphenyl)-2-propylsulfanylethanone is C=CCOc1ccc(C)cc1C(=O)CSCCC.
What is the InChIKey of 1-(5-methyl-2-prop-2-enoxyphenyl)-2-propylsulfanylethanone?
The InChIKey is NKMRUZPRMLCGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-4-8-17-15-7-6-12(3)10-13(15)14(16)11-18-9-5-2/h4,6-7,10H,1,5,8-9,11H2,2-3H3.
What are the key properties of 1-(5-methyl-2-prop-2-enoxyphenyl)-2-propylsulfanylethanone?
1-(5-methyl-2-prop-2-enoxyphenyl)-2-propylsulfanylethanone has a molecular weight of 264.39 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2-prop-2-enoxyphenyl)-2-propylsulfanylethanone is sourced from PubChem (CID 82052126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).