4-oxoheptanethioyl chloride

C7H11ClOS — CID 54463767

IUPAC4-oxoheptanethioyl chloride
SMILESCCCC(=O)CCC(=S)Cl
InChIInChI=1S/C7H11ClOS/c1-2-3-6(9)4-5-7(8)10/h2-5H2,1H3
InChIKeyXDKWIVIQEAYVCJ-UHFFFAOYSA-N
MW178.68 g/mol
LogP2.70
Rot. Bonds5

About 4-oxoheptanethioyl chloride

4-oxoheptanethioyl chloride (PubChem CID 54463767) has the molecular formula C7H11ClOS and a molecular weight of 178.68 g/mol. Its IUPAC name is 4-oxoheptanethioyl chloride.

Molecular Properties

Compound Name4-oxoheptanethioyl chloride
PubChem CID54463767
Molecular FormulaC7H11ClOS
Molecular Weight178.68 g/mol
Exact Mass178.02
IUPAC Name4-oxoheptanethioyl chloride
SMILESCCCC(=O)CCC(=S)Cl
InChIInChI=1S/C7H11ClOS/c1-2-3-6(9)4-5-7(8)10/h2-5H2,1H3
InChIKeyXDKWIVIQEAYVCJ-UHFFFAOYSA-N
XLogP2.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.68
LogP ≤ 52.70
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

tridecane-4,10-dione
CID 158766358
sodium;hydride;tetradecane-2,5,8,11-tetrone
CID 174954679
pentadecane-2,3,6,9,12-pentone
CID 164738969
methanol;octan-4-one
CID 174820687
tridecane-4,9-dione
CID 166698782
CID 153300959
CID 153300959
butanoyl chloride;hydroiodide
CID 162309857
decane-4,7-dione;dodecane-4,9-dione;octane-2,7-dione;undecane-4,8-dione
CID 91087282
octadecan-4-one
CID 551672
icosane-4,15-dione
CID 123287171
nonanethioyl chloride
CID 54550885
hexacosane-3,6,9,12,15,18,21,24-octone
CID 175857763

Frequently Asked Questions

What is the IUPAC name of 4-oxoheptanethioyl chloride?
The IUPAC name of 4-oxoheptanethioyl chloride (CID 54463767) is 4-oxoheptanethioyl chloride.
What is the SMILES notation for 4-oxoheptanethioyl chloride?
The canonical SMILES for 4-oxoheptanethioyl chloride is CCCC(=O)CCC(=S)Cl.
What is the InChIKey of 4-oxoheptanethioyl chloride?
The InChIKey is XDKWIVIQEAYVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClOS/c1-2-3-6(9)4-5-7(8)10/h2-5H2,1H3.
What are the key properties of 4-oxoheptanethioyl chloride?
4-oxoheptanethioyl chloride has a molecular weight of 178.68 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxoheptanethioyl chloride is sourced from PubChem (CID 54463767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).