3-chloro-4-(2-methoxyethyl)thiolane

C7H13ClOS — CID 83190951

IUPAC3-chloro-4-(2-methoxyethyl)thiolane
SMILESCOCCC1CSCC1Cl
InChIInChI=1S/C7H13ClOS/c1-9-3-2-6-4-10-5-7(6)8/h6-7H,2-5H2,1H3
InChIKeyVTWZDZRXMADKQN-UHFFFAOYSA-N
MW180.70 g/mol
LogP1.99
Rot. Bonds3

About 3-chloro-4-(2-methoxyethyl)thiolane

3-chloro-4-(2-methoxyethyl)thiolane (PubChem CID 83190951) has the molecular formula C7H13ClOS and a molecular weight of 180.70 g/mol. Its IUPAC name is 3-chloro-4-(2-methoxyethyl)thiolane.

Molecular Properties

Compound Name3-chloro-4-(2-methoxyethyl)thiolane
PubChem CID83190951
Molecular FormulaC7H13ClOS
Molecular Weight180.70 g/mol
Exact Mass180.04
IUPAC Name3-chloro-4-(2-methoxyethyl)thiolane
SMILESCOCCC1CSCC1Cl
InChIInChI=1S/C7H13ClOS/c1-9-3-2-6-4-10-5-7(6)8/h6-7H,2-5H2,1H3
InChIKeyVTWZDZRXMADKQN-UHFFFAOYSA-N
XLogP1.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.70
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-methoxyethyl)thiolane?
The IUPAC name of 3-chloro-4-(2-methoxyethyl)thiolane (CID 83190951) is 3-chloro-4-(2-methoxyethyl)thiolane.
What is the SMILES notation for 3-chloro-4-(2-methoxyethyl)thiolane?
The canonical SMILES for 3-chloro-4-(2-methoxyethyl)thiolane is COCCC1CSCC1Cl.
What is the InChIKey of 3-chloro-4-(2-methoxyethyl)thiolane?
The InChIKey is VTWZDZRXMADKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClOS/c1-9-3-2-6-4-10-5-7(6)8/h6-7H,2-5H2,1H3.
What are the key properties of 3-chloro-4-(2-methoxyethyl)thiolane?
3-chloro-4-(2-methoxyethyl)thiolane has a molecular weight of 180.70 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-methoxyethyl)thiolane is sourced from PubChem (CID 83190951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).