2-chloro-2-(thiolan-3-yl)acetaldehyde

C6H9ClOS — CID 87891438

IUPAC2-chloro-2-(thiolan-3-yl)acetaldehyde
SMILESO=CC(Cl)C1CCSC1
InChIInChI=1S/C6H9ClOS/c7-6(3-8)5-1-2-9-4-5/h3,5-6H,1-2,4H2
InChIKeyKXZPQSNDUYNMQE-UHFFFAOYSA-N
MW164.66 g/mol
LogP1.55
Rot. Bonds2

About 2-chloro-2-(thiolan-3-yl)acetaldehyde

2-chloro-2-(thiolan-3-yl)acetaldehyde (PubChem CID 87891438) has the molecular formula C6H9ClOS and a molecular weight of 164.66 g/mol. Its IUPAC name is 2-chloro-2-(thiolan-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-chloro-2-(thiolan-3-yl)acetaldehyde
PubChem CID87891438
Molecular FormulaC6H9ClOS
Molecular Weight164.66 g/mol
Exact Mass164.01
IUPAC Name2-chloro-2-(thiolan-3-yl)acetaldehyde
SMILESO=CC(Cl)C1CCSC1
InChIInChI=1S/C6H9ClOS/c7-6(3-8)5-1-2-9-4-5/h3,5-6H,1-2,4H2
InChIKeyKXZPQSNDUYNMQE-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
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-(Chloromethyl)thiolane-2-carbaldehyde
CID 130646385
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-Dichloro-4-methylthiolane-3-carbaldehyde
CID 178866152
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-chloro-2-(thiolan-3-yl)acetaldehyde?
The IUPAC name of 2-chloro-2-(thiolan-3-yl)acetaldehyde (CID 87891438) is 2-chloro-2-(thiolan-3-yl)acetaldehyde.
What is the SMILES notation for 2-chloro-2-(thiolan-3-yl)acetaldehyde?
The canonical SMILES for 2-chloro-2-(thiolan-3-yl)acetaldehyde is O=CC(Cl)C1CCSC1.
What is the InChIKey of 2-chloro-2-(thiolan-3-yl)acetaldehyde?
The InChIKey is KXZPQSNDUYNMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClOS/c7-6(3-8)5-1-2-9-4-5/h3,5-6H,1-2,4H2.
What are the key properties of 2-chloro-2-(thiolan-3-yl)acetaldehyde?
2-chloro-2-(thiolan-3-yl)acetaldehyde has a molecular weight of 164.66 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(thiolan-3-yl)acetaldehyde is sourced from PubChem (CID 87891438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).