2-propylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone

C14H20OS — CID 43802074

IUPAC2-propylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone
SMILESCCCSCC(=O)c1cc(C)c(C)cc1C
InChIInChI=1S/C14H20OS/c1-5-6-16-9-14(15)13-8-11(3)10(2)7-12(13)4/h7-8H,5-6,9H2,1-4H3
InChIKeyOZHKLSKDJXQEHQ-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.94
Rot. Bonds5

About 2-propylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone

2-propylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone (PubChem CID 43802074) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is 2-propylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-propylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone
PubChem CID43802074
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name2-propylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone
SMILESCCCSCC(=O)c1cc(C)c(C)cc1C
InChIInChI=1S/C14H20OS/c1-5-6-16-9-14(15)13-8-11(3)10(2)7-12(13)4/h7-8H,5-6,9H2,1-4H3
InChIKeyOZHKLSKDJXQEHQ-UHFFFAOYSA-N
XLogP3.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxy-4,5-dimethylphenyl)-2-propylsulfanylethanone
CID 82053856
2-(3-hydroxypropylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone
CID 66126799
1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone
CID 82053582
4-methyl-3-(2-propylsulfanylacetyl)benzoic acid
CID 82052231
1-(2,4,5-trimethylphenyl)butan-1-one
CID 55269935
1-(4-methylnaphthalen-1-yl)-2-propylsulfanylethanone
CID 82050973
2-[(4-chlorophenyl)methylsulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 115569346
1-(2,5-dimethyl-4-propoxyphenyl)-2-ethylsulfanylethanone
CID 82053584
1-[4-(dimethylamino)-3-methylphenyl]-2-propylsulfanylethanone
CID 82054341
1-(2,4,5-trimethylphenyl)nonan-1-one
CID 112698850
2-(dipropylamino)-1-(2,4,5-trimethylphenyl)ethanone
CID 43219591
1-(3-ethyl-4-methoxyphenyl)-2-propylsulfanylethanone
CID 82054156

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone?
The IUPAC name of 2-propylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone (CID 43802074) is 2-propylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone.
What is the SMILES notation for 2-propylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone?
The canonical SMILES for 2-propylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone is CCCSCC(=O)c1cc(C)c(C)cc1C.
What is the InChIKey of 2-propylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone?
The InChIKey is OZHKLSKDJXQEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS/c1-5-6-16-9-14(15)13-8-11(3)10(2)7-12(13)4/h7-8H,5-6,9H2,1-4H3.
What are the key properties of 2-propylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone?
2-propylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone has a molecular weight of 236.38 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone is sourced from PubChem (CID 43802074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).