3-chlorodithiolane-3-carbaldehyde

C4H5ClOS2 — CID 174389864

IUPAC3-chlorodithiolane-3-carbaldehyde
SMILESO=CC1(Cl)CCSS1
InChIInChI=1S/C4H5ClOS2/c5-4(3-6)1-2-7-8-4/h3H,1-2H2
InChIKeyZVBYZOCEAPISQX-UHFFFAOYSA-N
MW168.67 g/mol
LogP1.91
Rot. Bonds1

About 3-chlorodithiolane-3-carbaldehyde

3-chlorodithiolane-3-carbaldehyde (PubChem CID 174389864) has the molecular formula C4H5ClOS2 and a molecular weight of 168.67 g/mol. Its IUPAC name is 3-chlorodithiolane-3-carbaldehyde.

Molecular Properties

Compound Name3-chlorodithiolane-3-carbaldehyde
PubChem CID174389864
Molecular FormulaC4H5ClOS2
Molecular Weight168.67 g/mol
Exact Mass167.95
IUPAC Name3-chlorodithiolane-3-carbaldehyde
SMILESO=CC1(Cl)CCSS1
InChIInChI=1S/C4H5ClOS2/c5-4(3-6)1-2-7-8-4/h3H,1-2H2
InChIKeyZVBYZOCEAPISQX-UHFFFAOYSA-N
XLogP1.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.67
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chlorodithiolane-3-carbaldehyde?
The IUPAC name of 3-chlorodithiolane-3-carbaldehyde (CID 174389864) is 3-chlorodithiolane-3-carbaldehyde.
What is the SMILES notation for 3-chlorodithiolane-3-carbaldehyde?
The canonical SMILES for 3-chlorodithiolane-3-carbaldehyde is O=CC1(Cl)CCSS1.
What is the InChIKey of 3-chlorodithiolane-3-carbaldehyde?
The InChIKey is ZVBYZOCEAPISQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClOS2/c5-4(3-6)1-2-7-8-4/h3H,1-2H2.
What are the key properties of 3-chlorodithiolane-3-carbaldehyde?
3-chlorodithiolane-3-carbaldehyde has a molecular weight of 168.67 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorodithiolane-3-carbaldehyde is sourced from PubChem (CID 174389864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).