4-(2-chloroethyl)thiane

C7H13ClS — CID 83136771

IUPAC4-(2-chloroethyl)thiane
SMILESClCCC1CCSCC1
InChIInChI=1S/C7H13ClS/c8-4-1-7-2-5-9-6-3-7/h7H,1-6H2
InChIKeyIZDNDVQAOZOHTJ-UHFFFAOYSA-N
MW164.70 g/mol
LogP2.76
Rot. Bonds2

About 4-(2-chloroethyl)thiane

4-(2-chloroethyl)thiane (PubChem CID 83136771) has the molecular formula C7H13ClS and a molecular weight of 164.70 g/mol. Its IUPAC name is 4-(2-chloroethyl)thiane.

Molecular Properties

Compound Name4-(2-chloroethyl)thiane
PubChem CID83136771
Molecular FormulaC7H13ClS
Molecular Weight164.70 g/mol
Exact Mass164.04
IUPAC Name4-(2-chloroethyl)thiane
SMILESClCCC1CCSCC1
InChIInChI=1S/C7H13ClS/c8-4-1-7-2-5-9-6-3-7/h7H,1-6H2
InChIKeyIZDNDVQAOZOHTJ-UHFFFAOYSA-N
XLogP2.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.70
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-(2-chloroethyl)thiane?
The IUPAC name of 4-(2-chloroethyl)thiane (CID 83136771) is 4-(2-chloroethyl)thiane.
What is the SMILES notation for 4-(2-chloroethyl)thiane?
The canonical SMILES for 4-(2-chloroethyl)thiane is ClCCC1CCSCC1.
What is the InChIKey of 4-(2-chloroethyl)thiane?
The InChIKey is IZDNDVQAOZOHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClS/c8-4-1-7-2-5-9-6-3-7/h7H,1-6H2.
What are the key properties of 4-(2-chloroethyl)thiane?
4-(2-chloroethyl)thiane has a molecular weight of 164.70 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)thiane is sourced from PubChem (CID 83136771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).