1-(4-methylsulfanylphenyl)-2-propylsulfanylethanone

C12H16OS2 — CID 43802078

IUPAC1-(4-methylsulfanylphenyl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)c1ccc(SC)cc1
InChIInChI=1S/C12H16OS2/c1-3-8-15-9-12(13)10-4-6-11(14-2)7-5-10/h4-7H,3,8-9H2,1-2H3
InChIKeyFNEXTZSRKLUCDD-UHFFFAOYSA-N
MW240.39 g/mol
LogP3.73
Rot. Bonds6

About 1-(4-methylsulfanylphenyl)-2-propylsulfanylethanone

1-(4-methylsulfanylphenyl)-2-propylsulfanylethanone (PubChem CID 43802078) has the molecular formula C12H16OS2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-2-propylsulfanylethanone.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-2-propylsulfanylethanone
PubChem CID43802078
Molecular FormulaC12H16OS2
Molecular Weight240.39 g/mol
Exact Mass240.06
IUPAC Name1-(4-methylsulfanylphenyl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)c1ccc(SC)cc1
InChIInChI=1S/C12H16OS2/c1-3-8-15-9-12(13)10-4-6-11(14-2)7-5-10/h4-7H,3,8-9H2,1-2H3
InChIKeyFNEXTZSRKLUCDD-UHFFFAOYSA-N
XLogP3.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.73
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-(4-methylsulfanylphenyl)-2-phenylsulfanylethanone
CID 43413317
2-(4-ethylphenyl)-1-(4-methylsulfanylphenyl)ethanone
CID 114963469
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione
CID 18183648
1-(4-bromophenyl)-2-pentylsulfanylethanone
CID 107752481
3-(4-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79214701
1-(3-ethyl-4-methoxyphenyl)-2-propylsulfanylethanone
CID 82054156
1-[4-(dimethylamino)-3-methylphenyl]-2-propylsulfanylethanone
CID 82054341
2-(4-ethylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 43227541
1-(3-bromo-4-methoxyphenyl)-2-propylsulfanylethanone
CID 43802116
3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one
CID 18183658
4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one
CID 86219757
1-(4-methoxyphenyl)-2-pentylsulfanylethanone
CID 107752497

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-2-propylsulfanylethanone?
The IUPAC name of 1-(4-methylsulfanylphenyl)-2-propylsulfanylethanone (CID 43802078) is 1-(4-methylsulfanylphenyl)-2-propylsulfanylethanone.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-2-propylsulfanylethanone?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-2-propylsulfanylethanone is CCCSCC(=O)c1ccc(SC)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-2-propylsulfanylethanone?
The InChIKey is FNEXTZSRKLUCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS2/c1-3-8-15-9-12(13)10-4-6-11(14-2)7-5-10/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-2-propylsulfanylethanone?
1-(4-methylsulfanylphenyl)-2-propylsulfanylethanone has a molecular weight of 240.39 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-2-propylsulfanylethanone is sourced from PubChem (CID 43802078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).