3-(1,3-dithian-2-yl)propanoyl chloride

C7H11ClOS2 — CID 87094253

IUPAC3-(1,3-dithian-2-yl)propanoyl chloride
SMILESO=C(Cl)CCC1SCCCS1
InChIInChI=1S/C7H11ClOS2/c8-6(9)2-3-7-10-4-1-5-11-7/h7H,1-5H2
InChIKeyAZJDPINUMJPUEZ-UHFFFAOYSA-N
MW210.75 g/mol
LogP2.73
Rot. Bonds3

About 3-(1,3-dithian-2-yl)propanoyl chloride

3-(1,3-dithian-2-yl)propanoyl chloride (PubChem CID 87094253) has the molecular formula C7H11ClOS2 and a molecular weight of 210.75 g/mol. Its IUPAC name is 3-(1,3-dithian-2-yl)propanoyl chloride.

Molecular Properties

Compound Name3-(1,3-dithian-2-yl)propanoyl chloride
PubChem CID87094253
Molecular FormulaC7H11ClOS2
Molecular Weight210.75 g/mol
Exact Mass209.99
IUPAC Name3-(1,3-dithian-2-yl)propanoyl chloride
SMILESO=C(Cl)CCC1SCCCS1
InChIInChI=1S/C7H11ClOS2/c8-6(9)2-3-7-10-4-1-5-11-7/h7H,1-5H2
InChIKeyAZJDPINUMJPUEZ-UHFFFAOYSA-N
XLogP2.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.75
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dithian-2-yl)propanoyl chloride?
The IUPAC name of 3-(1,3-dithian-2-yl)propanoyl chloride (CID 87094253) is 3-(1,3-dithian-2-yl)propanoyl chloride.
What is the SMILES notation for 3-(1,3-dithian-2-yl)propanoyl chloride?
The canonical SMILES for 3-(1,3-dithian-2-yl)propanoyl chloride is O=C(Cl)CCC1SCCCS1.
What is the InChIKey of 3-(1,3-dithian-2-yl)propanoyl chloride?
The InChIKey is AZJDPINUMJPUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClOS2/c8-6(9)2-3-7-10-4-1-5-11-7/h7H,1-5H2.
What are the key properties of 3-(1,3-dithian-2-yl)propanoyl chloride?
3-(1,3-dithian-2-yl)propanoyl chloride has a molecular weight of 210.75 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dithian-2-yl)propanoyl chloride is sourced from PubChem (CID 87094253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).