1-(4-methylsulfanylphenyl)pentan-2-one

C12H16OS — CID 91656008

IUPAC1-(4-methylsulfanylphenyl)pentan-2-one
SMILESCCCC(=O)Cc1ccc(SC)cc1
InChIInChI=1S/C12H16OS/c1-3-4-11(13)9-10-5-7-12(14-2)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyAQBDUEUPFCZSCN-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.32
Rot. Bonds5

About 1-(4-methylsulfanylphenyl)pentan-2-one

1-(4-methylsulfanylphenyl)pentan-2-one (PubChem CID 91656008) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)pentan-2-one.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)pentan-2-one
PubChem CID91656008
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name1-(4-methylsulfanylphenyl)pentan-2-one
SMILESCCCC(=O)Cc1ccc(SC)cc1
InChIInChI=1S/C12H16OS/c1-3-4-11(13)9-10-5-7-12(14-2)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyAQBDUEUPFCZSCN-UHFFFAOYSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-oxopentyl)benzoic acid
CID 23022561
methyl 2-(4-methylsulfanylphenyl)acetate
CID 12067662
1-(4-benzoylphenyl)pentan-2-one
CID 70524475
2-(4-ethylphenyl)-1-(4-methylsulfanylphenyl)ethanone
CID 114963469
ethane;methyl 2-(4-methylsulfanylphenyl)acetate
CID 144684310
1-[4-[tert-butyl(methyl)amino]phenyl]pentan-2-one
CID 162154746
2-(4-methylsulfanylphenyl)-N-propan-2-ylacetamide
CID 110771193
1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one
CID 163503565
1-ethyl-4-methylsulfanylbenzene
CID 142218139
2-(4-chlorophenyl)-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 47380839
2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid
CID 70507795
1-(4-hydroxy-3-methylphenyl)pentan-2-one
CID 118271317

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)pentan-2-one?
The IUPAC name of 1-(4-methylsulfanylphenyl)pentan-2-one (CID 91656008) is 1-(4-methylsulfanylphenyl)pentan-2-one.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)pentan-2-one?
The canonical SMILES for 1-(4-methylsulfanylphenyl)pentan-2-one is CCCC(=O)Cc1ccc(SC)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)pentan-2-one?
The InChIKey is AQBDUEUPFCZSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-3-4-11(13)9-10-5-7-12(14-2)8-6-10/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-(4-methylsulfanylphenyl)pentan-2-one?
1-(4-methylsulfanylphenyl)pentan-2-one has a molecular weight of 208.33 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)pentan-2-one is sourced from PubChem (CID 91656008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).