1-(4-butylphenyl)-2-sulfanylethanone

C12H16OS — CID 94681416

IUPAC1-(4-butylphenyl)-2-sulfanylethanone
SMILESCCCCc1ccc(C(=O)CS)cc1
InChIInChI=1S/C12H16OS/c1-2-3-4-10-5-7-11(8-6-10)12(13)9-14/h5-8,14H,2-4,9H2,1H3
InChIKeyVLSNIBMXCJEBNX-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.14
Rot. Bonds5

About 1-(4-butylphenyl)-2-sulfanylethanone

1-(4-butylphenyl)-2-sulfanylethanone (PubChem CID 94681416) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 1-(4-butylphenyl)-2-sulfanylethanone.

Molecular Properties

Compound Name1-(4-butylphenyl)-2-sulfanylethanone
PubChem CID94681416
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name1-(4-butylphenyl)-2-sulfanylethanone
SMILESCCCCc1ccc(C(=O)CS)cc1
InChIInChI=1S/C12H16OS/c1-2-3-4-10-5-7-11(8-6-10)12(13)9-14/h5-8,14H,2-4,9H2,1H3
InChIKeyVLSNIBMXCJEBNX-UHFFFAOYSA-N
XLogP3.14
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.14
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-butylphenyl)-2-hydroxyethanone
CID 95436919
2-(4-butylphenyl)-1-[4-[2-(4-butylphenyl)acetyl]phenyl]ethanone
CID 58311916
1-(4-butylphenyl)heptane-1,5-dione
CID 58301472
1-(4-butylphenyl)-3-methylbutan-1-one
CID 43160107
4-(4-butylphenyl)-4-oxobutanamide
CID 47319697
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
1-[4-[3-(4-propanoylphenyl)propyl]phenyl]propan-1-one
CID 134887749
7-(4-butylphenyl)-7-oxoheptanoic acid
CID 24727167
1-(4-butylphenyl)-5-chloropentan-1-one
CID 146005458
6-bromo-1-(4-butylphenyl)hexan-1-one
CID 146005459
CID 101297352
CID 101297352

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-2-sulfanylethanone?
The IUPAC name of 1-(4-butylphenyl)-2-sulfanylethanone (CID 94681416) is 1-(4-butylphenyl)-2-sulfanylethanone.
What is the SMILES notation for 1-(4-butylphenyl)-2-sulfanylethanone?
The canonical SMILES for 1-(4-butylphenyl)-2-sulfanylethanone is CCCCc1ccc(C(=O)CS)cc1.
What is the InChIKey of 1-(4-butylphenyl)-2-sulfanylethanone?
The InChIKey is VLSNIBMXCJEBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-2-3-4-10-5-7-11(8-6-10)12(13)9-14/h5-8,14H,2-4,9H2,1H3.
What are the key properties of 1-(4-butylphenyl)-2-sulfanylethanone?
1-(4-butylphenyl)-2-sulfanylethanone has a molecular weight of 208.33 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-2-sulfanylethanone is sourced from PubChem (CID 94681416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).