1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone

C16H24O2S — CID 82053582

IUPAC1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone
SMILESCCCOc1cc(C)c(C(=O)CSCCC)cc1C
InChIInChI=1S/C16H24O2S/c1-5-7-18-16-10-12(3)14(9-13(16)4)15(17)11-19-8-6-2/h9-10H,5-8,11H2,1-4H3
InChIKeyVBALTYINKIPBKK-UHFFFAOYSA-N
MW280.43 g/mol
LogP4.42
Rot. Bonds8

About 1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone

1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone (PubChem CID 82053582) has the molecular formula C16H24O2S and a molecular weight of 280.43 g/mol. Its IUPAC name is 1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone
PubChem CID82053582
Molecular FormulaC16H24O2S
Molecular Weight280.43 g/mol
Exact Mass280.15
IUPAC Name1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone
SMILESCCCOc1cc(C)c(C(=O)CSCCC)cc1C
InChIInChI=1S/C16H24O2S/c1-5-7-18-16-10-12(3)14(9-13(16)4)15(17)11-19-8-6-2/h9-10H,5-8,11H2,1-4H3
InChIKeyVBALTYINKIPBKK-UHFFFAOYSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethyl-4-propoxyphenyl)-2-ethylsulfanylethanone
CID 82053584
2-propylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 43802074
2-chloro-1-(2,5-dimethyl-4-propoxyphenyl)ethanone
CID 82053559
1-(2-methoxy-4,5-dimethylphenyl)-2-propylsulfanylethanone
CID 82053856
1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-propylsulfanylethanone
CID 82053373
1-(2,5-dimethyl-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 93193553
ethyl 2-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate
CID 82552278
4-methyl-3-(2-propylsulfanylacetyl)benzoic acid
CID 82052231
(E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoic acid
CID 82053552
2-chloro-1-(4,5-dimethyl-2-propoxyphenyl)ethanone
CID 82053916
methyl (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoate
CID 82552294
1-(4-ethoxy-2,5-dimethylphenyl)-2-sulfanylethanone
CID 82128115

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone?
The IUPAC name of 1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone (CID 82053582) is 1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone.
What is the SMILES notation for 1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone?
The canonical SMILES for 1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone is CCCOc1cc(C)c(C(=O)CSCCC)cc1C.
What is the InChIKey of 1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone?
The InChIKey is VBALTYINKIPBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2S/c1-5-7-18-16-10-12(3)14(9-13(16)4)15(17)11-19-8-6-2/h9-10H,5-8,11H2,1-4H3.
What are the key properties of 1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone?
1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone has a molecular weight of 280.43 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone is sourced from PubChem (CID 82053582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).