2-(chloromethyl)-1,3-dithiane;methane

C7H17ClS2 — CID 158007481

IUPAC2-(chloromethyl)-1,3-dithiane;methane
SMILESC.C.ClCC1SCCCS1
InChIInChI=1S/C5H9ClS2.2CH4/c6-4-5-7-2-1-3-8-5;;/h5H,1-4H2;2*1H4
InChIKeyFELXGEOACRMGIQ-UHFFFAOYSA-N
MW200.80 g/mol
LogP3.69
Rot. Bonds1

About 2-(chloromethyl)-1,3-dithiane;methane

2-(chloromethyl)-1,3-dithiane;methane (PubChem CID 158007481) has the molecular formula C7H17ClS2 and a molecular weight of 200.80 g/mol. Its IUPAC name is 2-(chloromethyl)-1,3-dithiane;methane.

Molecular Properties

Compound Name2-(chloromethyl)-1,3-dithiane;methane
PubChem CID158007481
Molecular FormulaC7H17ClS2
Molecular Weight200.80 g/mol
Exact Mass200.05
IUPAC Name2-(chloromethyl)-1,3-dithiane;methane
SMILESC.C.ClCC1SCCCS1
InChIInChI=1S/C5H9ClS2.2CH4/c6-4-5-7-2-1-3-8-5;;/h5H,1-4H2;2*1H4
InChIKeyFELXGEOACRMGIQ-UHFFFAOYSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.80
LogP ≤ 53.69
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-(chloromethyl)-1,3-dithiane;methane?
The IUPAC name of 2-(chloromethyl)-1,3-dithiane;methane (CID 158007481) is 2-(chloromethyl)-1,3-dithiane;methane.
What is the SMILES notation for 2-(chloromethyl)-1,3-dithiane;methane?
The canonical SMILES for 2-(chloromethyl)-1,3-dithiane;methane is C.C.ClCC1SCCCS1.
What is the InChIKey of 2-(chloromethyl)-1,3-dithiane;methane?
The InChIKey is FELXGEOACRMGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClS2.2CH4/c6-4-5-7-2-1-3-8-5;;/h5H,1-4H2;2*1H4.
What are the key properties of 2-(chloromethyl)-1,3-dithiane;methane?
2-(chloromethyl)-1,3-dithiane;methane has a molecular weight of 200.80 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1,3-dithiane;methane is sourced from PubChem (CID 158007481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).