2-(chloromethyl)thiolane-2-carbaldehyde

C6H9ClOS — CID 130646385

IUPAC2-(chloromethyl)thiolane-2-carbaldehyde
SMILESO=CC1(CCl)CCCS1
InChIInChI=1S/C6H9ClOS/c7-4-6(5-8)2-1-3-9-6/h5H,1-4H2
InChIKeyDYVVPIKFBSJBJW-UHFFFAOYSA-N
MW164.66 g/mol
LogP1.69
Rot. Bonds2

About 2-(chloromethyl)thiolane-2-carbaldehyde

2-(chloromethyl)thiolane-2-carbaldehyde (PubChem CID 130646385) has the molecular formula C6H9ClOS and a molecular weight of 164.66 g/mol. Its IUPAC name is 2-(chloromethyl)thiolane-2-carbaldehyde.

Molecular Properties

Compound Name2-(chloromethyl)thiolane-2-carbaldehyde
PubChem CID130646385
Molecular FormulaC6H9ClOS
Molecular Weight164.66 g/mol
Exact Mass164.01
IUPAC Name2-(chloromethyl)thiolane-2-carbaldehyde
SMILESO=CC1(CCl)CCCS1
InChIInChI=1S/C6H9ClOS/c7-4-6(5-8)2-1-3-9-6/h5H,1-4H2
InChIKeyDYVVPIKFBSJBJW-UHFFFAOYSA-N
XLogP1.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.66
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-2-(thiolan-3-yl)acetaldehyde
CID 87891438
3-Chlorothiolane-2-carbaldehyde
CID 163669429
2-(2-Chloroethyl)thiolane-2-carbaldehyde
CID 130729760
2-(3-Chloropropyl)thiolane-2-carbaldehyde
CID 131231202
3-Chloro-4-methylthiolane-2-carbaldehyde
CID 178859683
2,5-Dichlorothiolane-3-carbaldehyde
CID 178866153
4-Chlorothiolane-2-carbaldehyde
CID 178867986
5-Chlorothiolane-3-carbaldehyde
CID 178868535

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)thiolane-2-carbaldehyde?
The IUPAC name of 2-(chloromethyl)thiolane-2-carbaldehyde (CID 130646385) is 2-(chloromethyl)thiolane-2-carbaldehyde.
What is the SMILES notation for 2-(chloromethyl)thiolane-2-carbaldehyde?
The canonical SMILES for 2-(chloromethyl)thiolane-2-carbaldehyde is O=CC1(CCl)CCCS1.
What is the InChIKey of 2-(chloromethyl)thiolane-2-carbaldehyde?
The InChIKey is DYVVPIKFBSJBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClOS/c7-4-6(5-8)2-1-3-9-6/h5H,1-4H2.
What are the key properties of 2-(chloromethyl)thiolane-2-carbaldehyde?
2-(chloromethyl)thiolane-2-carbaldehyde has a molecular weight of 164.66 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)thiolane-2-carbaldehyde is sourced from PubChem (CID 130646385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).