2-(2-chloroethyl)thiolane-2-carbaldehyde

C7H11ClOS — CID 130729760

IUPAC2-(2-chloroethyl)thiolane-2-carbaldehyde
SMILESO=CC1(CCCl)CCCS1
InChIInChI=1S/C7H11ClOS/c8-4-3-7(6-9)2-1-5-10-7/h6H,1-5H2
InChIKeyOYJKSZVWDKATAN-UHFFFAOYSA-N
MW178.68 g/mol
LogP2.08
Rot. Bonds3

About 2-(2-chloroethyl)thiolane-2-carbaldehyde

2-(2-chloroethyl)thiolane-2-carbaldehyde (PubChem CID 130729760) has the molecular formula C7H11ClOS and a molecular weight of 178.68 g/mol. Its IUPAC name is 2-(2-chloroethyl)thiolane-2-carbaldehyde.

Molecular Properties

Compound Name2-(2-chloroethyl)thiolane-2-carbaldehyde
PubChem CID130729760
Molecular FormulaC7H11ClOS
Molecular Weight178.68 g/mol
Exact Mass178.02
IUPAC Name2-(2-chloroethyl)thiolane-2-carbaldehyde
SMILESO=CC1(CCCl)CCCS1
InChIInChI=1S/C7H11ClOS/c8-4-3-7(6-9)2-1-5-10-7/h6H,1-5H2
InChIKeyOYJKSZVWDKATAN-UHFFFAOYSA-N
XLogP2.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.68
LogP ≤ 52.08
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
2-(Chloromethyl)thiolane-2-carbaldehyde
CID 130646385
2-(3-Chloropropyl)thiolane-2-carbaldehyde
CID 131231202
4-(3-Chloropropyl)thiane-4-carbaldehyde
CID 165794046
3-Chloro-4-methylthiolane-2-carbaldehyde
CID 178859683
4-Chlorothiolane-2-carbaldehyde
CID 178867986

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)thiolane-2-carbaldehyde?
The IUPAC name of 2-(2-chloroethyl)thiolane-2-carbaldehyde (CID 130729760) is 2-(2-chloroethyl)thiolane-2-carbaldehyde.
What is the SMILES notation for 2-(2-chloroethyl)thiolane-2-carbaldehyde?
The canonical SMILES for 2-(2-chloroethyl)thiolane-2-carbaldehyde is O=CC1(CCCl)CCCS1.
What is the InChIKey of 2-(2-chloroethyl)thiolane-2-carbaldehyde?
The InChIKey is OYJKSZVWDKATAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClOS/c8-4-3-7(6-9)2-1-5-10-7/h6H,1-5H2.
What are the key properties of 2-(2-chloroethyl)thiolane-2-carbaldehyde?
2-(2-chloroethyl)thiolane-2-carbaldehyde has a molecular weight of 178.68 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)thiolane-2-carbaldehyde is sourced from PubChem (CID 130729760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).