3,3-dichlorothiolane

C4H6Cl2S — CID 57277185

IUPAC3,3-dichlorothiolane
SMILESClC1(Cl)CCSC1
InChIInChI=1S/C4H6Cl2S/c5-4(6)1-2-7-3-4/h1-3H2
InChIKeyCOZJQEYZTAUTQQ-UHFFFAOYSA-N
MW157.06 g/mol
LogP2.30
Rot. Bonds

About 3,3-dichlorothiolane

3,3-dichlorothiolane (PubChem CID 57277185) has the molecular formula C4H6Cl2S and a molecular weight of 157.06 g/mol. Its IUPAC name is 3,3-dichlorothiolane.

Molecular Properties

Compound Name3,3-dichlorothiolane
PubChem CID57277185
Molecular FormulaC4H6Cl2S
Molecular Weight157.06 g/mol
Exact Mass155.96
IUPAC Name3,3-dichlorothiolane
SMILESClC1(Cl)CCSC1
InChIInChI=1S/C4H6Cl2S/c5-4(6)1-2-7-3-4/h1-3H2
InChIKeyCOZJQEYZTAUTQQ-UHFFFAOYSA-N
XLogP2.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.06
LogP ≤ 52.30
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 3,3-dichlorothiolane?
The IUPAC name of 3,3-dichlorothiolane (CID 57277185) is 3,3-dichlorothiolane.
What is the SMILES notation for 3,3-dichlorothiolane?
The canonical SMILES for 3,3-dichlorothiolane is ClC1(Cl)CCSC1.
What is the InChIKey of 3,3-dichlorothiolane?
The InChIKey is COZJQEYZTAUTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Cl2S/c5-4(6)1-2-7-3-4/h1-3H2.
What are the key properties of 3,3-dichlorothiolane?
3,3-dichlorothiolane has a molecular weight of 157.06 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichlorothiolane is sourced from PubChem (CID 57277185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).