3-chloro-4-[(2,6-dichlorophenyl)methyl]thiolane

C11H11Cl3S — CID 83191555

IUPAC3-chloro-4-[(2,6-dichlorophenyl)methyl]thiolane
SMILESClc1cccc(Cl)c1CC1CSCC1Cl
InChIInChI=1S/C11H11Cl3S/c12-9-2-1-3-10(13)8(9)4-7-5-15-6-11(7)14/h1-3,7,11H,4-6H2
InChIKeyRMAOCNKHGZHUBO-UHFFFAOYSA-N
MW281.63 g/mol
LogP4.51
Rot. Bonds2

About 3-chloro-4-[(2,6-dichlorophenyl)methyl]thiolane

3-chloro-4-[(2,6-dichlorophenyl)methyl]thiolane (PubChem CID 83191555) has the molecular formula C11H11Cl3S and a molecular weight of 281.63 g/mol. Its IUPAC name is 3-chloro-4-[(2,6-dichlorophenyl)methyl]thiolane.

Molecular Properties

Compound Name3-chloro-4-[(2,6-dichlorophenyl)methyl]thiolane
PubChem CID83191555
Molecular FormulaC11H11Cl3S
Molecular Weight281.63 g/mol
Exact Mass279.96
IUPAC Name3-chloro-4-[(2,6-dichlorophenyl)methyl]thiolane
SMILESClc1cccc(Cl)c1CC1CSCC1Cl
InChIInChI=1S/C11H11Cl3S/c12-9-2-1-3-10(13)8(9)4-7-5-15-6-11(7)14/h1-3,7,11H,4-6H2
InChIKeyRMAOCNKHGZHUBO-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.63
LogP ≤ 54.51
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-chloro-4-[(2,6-dichlorophenyl)methyl]thiolane?
The IUPAC name of 3-chloro-4-[(2,6-dichlorophenyl)methyl]thiolane (CID 83191555) is 3-chloro-4-[(2,6-dichlorophenyl)methyl]thiolane.
What is the SMILES notation for 3-chloro-4-[(2,6-dichlorophenyl)methyl]thiolane?
The canonical SMILES for 3-chloro-4-[(2,6-dichlorophenyl)methyl]thiolane is Clc1cccc(Cl)c1CC1CSCC1Cl.
What is the InChIKey of 3-chloro-4-[(2,6-dichlorophenyl)methyl]thiolane?
The InChIKey is RMAOCNKHGZHUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3S/c12-9-2-1-3-10(13)8(9)4-7-5-15-6-11(7)14/h1-3,7,11H,4-6H2.
What are the key properties of 3-chloro-4-[(2,6-dichlorophenyl)methyl]thiolane?
3-chloro-4-[(2,6-dichlorophenyl)methyl]thiolane has a molecular weight of 281.63 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,6-dichlorophenyl)methyl]thiolane is sourced from PubChem (CID 83191555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).