1-(3-ethyl-4-sulfanylphenyl)propan-1-one

C11H14OS — CID 130877181

IUPAC1-(3-ethyl-4-sulfanylphenyl)propan-1-one
SMILESCCC(=O)c1ccc(S)c(CC)c1
InChIInChI=1S/C11H14OS/c1-3-8-7-9(10(12)4-2)5-6-11(8)13/h5-7,13H,3-4H2,1-2H3
InChIKeyFQDRMNAQFFWTEX-UHFFFAOYSA-N
MW194.30 g/mol
LogP3.13
Rot. Bonds3

About 1-(3-ethyl-4-sulfanylphenyl)propan-1-one

1-(3-ethyl-4-sulfanylphenyl)propan-1-one (PubChem CID 130877181) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is 1-(3-ethyl-4-sulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(3-ethyl-4-sulfanylphenyl)propan-1-one
PubChem CID130877181
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name1-(3-ethyl-4-sulfanylphenyl)propan-1-one
SMILESCCC(=O)c1ccc(S)c(CC)c1
InChIInChI=1S/C11H14OS/c1-3-8-7-9(10(12)4-2)5-6-11(8)13/h5-7,13H,3-4H2,1-2H3
InChIKeyFQDRMNAQFFWTEX-UHFFFAOYSA-N
XLogP3.13
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxy-3-ethylphenyl)propan-1-one
CID 82054209
4-ethyl-3-sulfanylbenzoic acid
CID 91874390
1-[4-bromo-3-(hydroxymethyl)phenyl]propan-1-one
CID 118819058
1-[4-[[2,4-di(propanoyl)phenyl]methyl]-3-propanoylphenyl]propan-1-one
CID 54068106
2-ethylbenzene-1,4-dithiol;propane
CID 142232645
1-[3,5-bis(sulfanyl)phenyl]propan-1-one
CID 118852624
2-ethyl-4-fluorobenzenethiol
CID 91874071
1-[3-chloro-4-(hydroxymethyl)phenyl]propan-1-one
CID 118818873
1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]propan-1-one
CID 118854855
4-propanoylphthalaldehyde
CID 118847024
3-ethyl-4-(iodomethyl)benzoic acid
CID 91883748
2-(5-ethyl-2-sulfanylphenyl)acetic acid
CID 91874058

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-4-sulfanylphenyl)propan-1-one?
The IUPAC name of 1-(3-ethyl-4-sulfanylphenyl)propan-1-one (CID 130877181) is 1-(3-ethyl-4-sulfanylphenyl)propan-1-one.
What is the SMILES notation for 1-(3-ethyl-4-sulfanylphenyl)propan-1-one?
The canonical SMILES for 1-(3-ethyl-4-sulfanylphenyl)propan-1-one is CCC(=O)c1ccc(S)c(CC)c1.
What is the InChIKey of 1-(3-ethyl-4-sulfanylphenyl)propan-1-one?
The InChIKey is FQDRMNAQFFWTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-3-8-7-9(10(12)4-2)5-6-11(8)13/h5-7,13H,3-4H2,1-2H3.
What are the key properties of 1-(3-ethyl-4-sulfanylphenyl)propan-1-one?
1-(3-ethyl-4-sulfanylphenyl)propan-1-one has a molecular weight of 194.30 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-4-sulfanylphenyl)propan-1-one is sourced from PubChem (CID 130877181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).