1-(3,4-dimethylphenyl)-3-propylsulfanylpropan-2-one

C14H20OS — CID 65129763

IUPAC1-(3,4-dimethylphenyl)-3-propylsulfanylpropan-2-one
SMILESCCCSCC(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C14H20OS/c1-4-7-16-10-14(15)9-13-6-5-11(2)12(3)8-13/h5-6,8H,4,7,9-10H2,1-3H3
InChIKeyASKWVENJGOLOKF-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.56
Rot. Bonds6

About 1-(3,4-dimethylphenyl)-3-propylsulfanylpropan-2-one

1-(3,4-dimethylphenyl)-3-propylsulfanylpropan-2-one (PubChem CID 65129763) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-propylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-propylsulfanylpropan-2-one
PubChem CID65129763
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name1-(3,4-dimethylphenyl)-3-propylsulfanylpropan-2-one
SMILESCCCSCC(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C14H20OS/c1-4-7-16-10-14(15)9-13-6-5-11(2)12(3)8-13/h5-6,8H,4,7,9-10H2,1-3H3
InChIKeyASKWVENJGOLOKF-UHFFFAOYSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.56
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

4-amino-1-(3,4-dimethylphenyl)heptan-2-one
CID 116607937
1-(3,4-dimethylphenyl)-3-(3-fluorophenyl)sulfanylpropan-2-one
CID 66072049
1-(3,4-dimethylphenyl)-3-(1-propylimidazol-2-yl)propan-2-one
CID 79744738
1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one
CID 62901853
4-amino-1-(3,4-dimethylphenyl)-4-methylpentan-2-one
CID 116581156
1-(3,4-dimethylphenyl)-5-methylhex-5-en-2-one
CID 114473536
5-(2-aminoethyl)-1-(3,4-dimethylphenyl)octan-2-one
CID 116582921
N,2-bis(3,4-dimethylphenyl)acetamide
CID 2600237
2-propylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 43802074
1-(3-bromophenyl)-3-(3,4-dimethylphenyl)propan-2-one
CID 55186208
1-(4-hydroxy-3-methylphenyl)pentan-2-one
CID 118271317
1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110799856

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-propylsulfanylpropan-2-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-propylsulfanylpropan-2-one (CID 65129763) is 1-(3,4-dimethylphenyl)-3-propylsulfanylpropan-2-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-propylsulfanylpropan-2-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-propylsulfanylpropan-2-one is CCCSCC(=O)Cc1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-propylsulfanylpropan-2-one?
The InChIKey is ASKWVENJGOLOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS/c1-4-7-16-10-14(15)9-13-6-5-11(2)12(3)8-13/h5-6,8H,4,7,9-10H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-3-propylsulfanylpropan-2-one?
1-(3,4-dimethylphenyl)-3-propylsulfanylpropan-2-one has a molecular weight of 236.38 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-propylsulfanylpropan-2-one is sourced from PubChem (CID 65129763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).