4-oxo-4-phenylbutanethioyl chloride

C10H9ClOS — CID 20539697

IUPAC4-oxo-4-phenylbutanethioyl chloride
SMILESO=C(CCC(=S)Cl)c1ccccc1
InChIInChI=1S/C10H9ClOS/c11-10(13)7-6-9(12)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyGBTPHRQETQPQPA-UHFFFAOYSA-N
MW212.70 g/mol
LogP3.22
Rot. Bonds4

About 4-oxo-4-phenylbutanethioyl chloride

4-oxo-4-phenylbutanethioyl chloride (PubChem CID 20539697) has the molecular formula C10H9ClOS and a molecular weight of 212.70 g/mol. Its IUPAC name is 4-oxo-4-phenylbutanethioyl chloride.

Molecular Properties

Compound Name4-oxo-4-phenylbutanethioyl chloride
PubChem CID20539697
Molecular FormulaC10H9ClOS
Molecular Weight212.70 g/mol
Exact Mass212.01
IUPAC Name4-oxo-4-phenylbutanethioyl chloride
SMILESO=C(CCC(=S)Cl)c1ccccc1
InChIInChI=1S/C10H9ClOS/c11-10(13)7-6-9(12)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyGBTPHRQETQPQPA-UHFFFAOYSA-N
XLogP3.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.70
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-phenylbutanoyl chloride
CID 10932389
1,8-diphenyloctane-1,4,8-trione
CID 140639847
4-oxo-4-phenylbutanethioic S-acid
CID 54460780
1,15-diphenylpentadecane-1,15-dione
CID 159981687
1,6-diphenylhexane-1,4-dione
CID 70896086
1-phenylbutan-1-one
CID 10315
(4-oxo-4-phenylbutanoyl)azanide;bis(yttrium);dihydrate
CID 176803320
CID 173152165
CID 173152165
ethane;3-hydroxy-1-phenylpropan-1-one
CID 90864393
1-phenylbutan-1-one;hydrobromide
CID 139638507
1-phenylnonane-1,4-dione
CID 570990
1,8-diphenyloctane-1,3,8-trione
CID 140639735

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-phenylbutanethioyl chloride?
The IUPAC name of 4-oxo-4-phenylbutanethioyl chloride (CID 20539697) is 4-oxo-4-phenylbutanethioyl chloride.
What is the SMILES notation for 4-oxo-4-phenylbutanethioyl chloride?
The canonical SMILES for 4-oxo-4-phenylbutanethioyl chloride is O=C(CCC(=S)Cl)c1ccccc1.
What is the InChIKey of 4-oxo-4-phenylbutanethioyl chloride?
The InChIKey is GBTPHRQETQPQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClOS/c11-10(13)7-6-9(12)8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 4-oxo-4-phenylbutanethioyl chloride?
4-oxo-4-phenylbutanethioyl chloride has a molecular weight of 212.70 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-phenylbutanethioyl chloride is sourced from PubChem (CID 20539697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).