1-(5-methylsulfanyl-2-propoxyphenyl)ethanone

C12H16O2S — CID 70152546

IUPAC1-(5-methylsulfanyl-2-propoxyphenyl)ethanone
SMILESCCCOc1ccc(SC)cc1C(C)=O
InChIInChI=1S/C12H16O2S/c1-4-7-14-12-6-5-10(15-3)8-11(12)9(2)13/h5-6,8H,4,7H2,1-3H3
InChIKeyPWFWTXJQJIGYOR-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.40
Rot. Bonds5

About 1-(5-methylsulfanyl-2-propoxyphenyl)ethanone

1-(5-methylsulfanyl-2-propoxyphenyl)ethanone (PubChem CID 70152546) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 1-(5-methylsulfanyl-2-propoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(5-methylsulfanyl-2-propoxyphenyl)ethanone
PubChem CID70152546
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name1-(5-methylsulfanyl-2-propoxyphenyl)ethanone
SMILESCCCOc1ccc(SC)cc1C(C)=O
InChIInChI=1S/C12H16O2S/c1-4-7-14-12-6-5-10(15-3)8-11(12)9(2)13/h5-6,8H,4,7H2,1-3H3
InChIKeyPWFWTXJQJIGYOR-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-methylsulfanyl-2-propoxybenzoate
CID 86116633
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1-(2,3,4-tripropoxyphenyl)ethanone
CID 93191480
3-methoxy-N'-(4-methylsulfanylbenzoyl)-4-propoxybenzohydrazide
CID 8621227
1-[2-(2-butoxyethoxy)-5-fluorophenyl]ethanone
CID 29003149
1-(5-amino-2-octoxyphenyl)ethanone
CID 26223
1-(5-fluoro-2-propoxyphenyl)propan-1-one
CID 82268324
1-[5-chloro-2-(2-ethylsulfanylethoxy)phenyl]ethanone
CID 115646908
1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone
CID 101035610
1-[5-chloro-2-(3-ethylsulfanylpropoxy)phenyl]ethanone
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1-[5-fluoro-2-[2-(4-fluorophenoxy)ethoxy]phenyl]ethanone
CID 112787668

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylsulfanyl-2-propoxyphenyl)ethanone?
The IUPAC name of 1-(5-methylsulfanyl-2-propoxyphenyl)ethanone (CID 70152546) is 1-(5-methylsulfanyl-2-propoxyphenyl)ethanone.
What is the SMILES notation for 1-(5-methylsulfanyl-2-propoxyphenyl)ethanone?
The canonical SMILES for 1-(5-methylsulfanyl-2-propoxyphenyl)ethanone is CCCOc1ccc(SC)cc1C(C)=O.
What is the InChIKey of 1-(5-methylsulfanyl-2-propoxyphenyl)ethanone?
The InChIKey is PWFWTXJQJIGYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-4-7-14-12-6-5-10(15-3)8-11(12)9(2)13/h5-6,8H,4,7H2,1-3H3.
What are the key properties of 1-(5-methylsulfanyl-2-propoxyphenyl)ethanone?
1-(5-methylsulfanyl-2-propoxyphenyl)ethanone has a molecular weight of 224.32 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylsulfanyl-2-propoxyphenyl)ethanone is sourced from PubChem (CID 70152546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).