2,5-dichloro-2-methyl-1,4-dithiane

C5H8Cl2S2 — CID 67527659

IUPAC2,5-dichloro-2-methyl-1,4-dithiane
SMILESCC1(Cl)CSC(Cl)CS1
InChIInChI=1S/C5H8Cl2S2/c1-5(7)3-8-4(6)2-9-5/h4H,2-3H2,1H3
InChIKeyRXSDLGCHAJUZPL-UHFFFAOYSA-N
MW203.16 g/mol
LogP2.99
Rot. Bonds

About 2,5-dichloro-2-methyl-1,4-dithiane

2,5-dichloro-2-methyl-1,4-dithiane (PubChem CID 67527659) has the molecular formula C5H8Cl2S2 and a molecular weight of 203.16 g/mol. Its IUPAC name is 2,5-dichloro-2-methyl-1,4-dithiane.

Molecular Properties

Compound Name2,5-dichloro-2-methyl-1,4-dithiane
PubChem CID67527659
Molecular FormulaC5H8Cl2S2
Molecular Weight203.16 g/mol
Exact Mass201.94
IUPAC Name2,5-dichloro-2-methyl-1,4-dithiane
SMILESCC1(Cl)CSC(Cl)CS1
InChIInChI=1S/C5H8Cl2S2/c1-5(7)3-8-4(6)2-9-5/h4H,2-3H2,1H3
InChIKeyRXSDLGCHAJUZPL-UHFFFAOYSA-N
XLogP2.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.16
LogP ≤ 52.99
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 2,5-dichloro-2-methyl-1,4-dithiane?
The IUPAC name of 2,5-dichloro-2-methyl-1,4-dithiane (CID 67527659) is 2,5-dichloro-2-methyl-1,4-dithiane.
What is the SMILES notation for 2,5-dichloro-2-methyl-1,4-dithiane?
The canonical SMILES for 2,5-dichloro-2-methyl-1,4-dithiane is CC1(Cl)CSC(Cl)CS1.
What is the InChIKey of 2,5-dichloro-2-methyl-1,4-dithiane?
The InChIKey is RXSDLGCHAJUZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl2S2/c1-5(7)3-8-4(6)2-9-5/h4H,2-3H2,1H3.
What are the key properties of 2,5-dichloro-2-methyl-1,4-dithiane?
2,5-dichloro-2-methyl-1,4-dithiane has a molecular weight of 203.16 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-2-methyl-1,4-dithiane is sourced from PubChem (CID 67527659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).