5-chloro-2,2-dimethyl-1,3-dithiane

C6H11ClS2 — CID 71327806

IUPAC5-chloro-2,2-dimethyl-1,3-dithiane
SMILESCC1(C)SCC(Cl)CS1
InChIInChI=1S/C6H11ClS2/c1-6(2)8-3-5(7)4-9-6/h5H,3-4H2,1-2H3
InChIKeyWKWPFLQVISWURM-UHFFFAOYSA-N
MW182.74 g/mol
LogP2.81
Rot. Bonds

About 5-chloro-2,2-dimethyl-1,3-dithiane

5-chloro-2,2-dimethyl-1,3-dithiane (PubChem CID 71327806) has the molecular formula C6H11ClS2 and a molecular weight of 182.74 g/mol. Its IUPAC name is 5-chloro-2,2-dimethyl-1,3-dithiane.

Molecular Properties

Compound Name5-chloro-2,2-dimethyl-1,3-dithiane
PubChem CID71327806
Molecular FormulaC6H11ClS2
Molecular Weight182.74 g/mol
Exact Mass182.00
IUPAC Name5-chloro-2,2-dimethyl-1,3-dithiane
SMILESCC1(C)SCC(Cl)CS1
InChIInChI=1S/C6H11ClS2/c1-6(2)8-3-5(7)4-9-6/h5H,3-4H2,1-2H3
InChIKeyWKWPFLQVISWURM-UHFFFAOYSA-N
XLogP2.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.74
LogP ≤ 52.81
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 5-chloro-2,2-dimethyl-1,3-dithiane?
The IUPAC name of 5-chloro-2,2-dimethyl-1,3-dithiane (CID 71327806) is 5-chloro-2,2-dimethyl-1,3-dithiane.
What is the SMILES notation for 5-chloro-2,2-dimethyl-1,3-dithiane?
The canonical SMILES for 5-chloro-2,2-dimethyl-1,3-dithiane is CC1(C)SCC(Cl)CS1.
What is the InChIKey of 5-chloro-2,2-dimethyl-1,3-dithiane?
The InChIKey is WKWPFLQVISWURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClS2/c1-6(2)8-3-5(7)4-9-6/h5H,3-4H2,1-2H3.
What are the key properties of 5-chloro-2,2-dimethyl-1,3-dithiane?
5-chloro-2,2-dimethyl-1,3-dithiane has a molecular weight of 182.74 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,2-dimethyl-1,3-dithiane is sourced from PubChem (CID 71327806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).