2-chloro-1,3-dithiane 1-oxide

C4H7ClOS2 — CID 10103591

IUPAC2-chloro-1,3-dithiane 1-oxide
SMILESO=S1CCCSC1Cl
InChIInChI=1S/C4H7ClOS2/c5-4-7-2-1-3-8(4)6/h4H,1-3H2
InChIKeyBRYJAAIMWJORJX-UHFFFAOYSA-N
MW170.69 g/mol
LogP1.39
Rot. Bonds

About 2-chloro-1,3-dithiane 1-oxide

2-chloro-1,3-dithiane 1-oxide (PubChem CID 10103591) has the molecular formula C4H7ClOS2 and a molecular weight of 170.69 g/mol. Its IUPAC name is 2-chloro-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name2-chloro-1,3-dithiane 1-oxide
PubChem CID10103591
Molecular FormulaC4H7ClOS2
Molecular Weight170.69 g/mol
Exact Mass169.96
IUPAC Name2-chloro-1,3-dithiane 1-oxide
SMILESO=S1CCCSC1Cl
InChIInChI=1S/C4H7ClOS2/c5-4-7-2-1-3-8(4)6/h4H,1-3H2
InChIKeyBRYJAAIMWJORJX-UHFFFAOYSA-N
XLogP1.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.69
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,3-Dithiane-1-oxide
CID 27890
r-1,3-Dithiane 1-oxide
CID 9574111
(1S)-1,3-dithiane 1-oxide
CID 10898774
Lithium 1-oxo-1lambda~4~,3-dithian-2-ide
CID 71400923
2-Chloro-1,3-dithiane 1,3-dioxide
CID 10910265
2,2-Dideuterio-1,3-dithiane 1-oxide
CID 21677413

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-dithiane 1-oxide?
The IUPAC name of 2-chloro-1,3-dithiane 1-oxide (CID 10103591) is 2-chloro-1,3-dithiane 1-oxide.
What is the SMILES notation for 2-chloro-1,3-dithiane 1-oxide?
The canonical SMILES for 2-chloro-1,3-dithiane 1-oxide is O=S1CCCSC1Cl.
What is the InChIKey of 2-chloro-1,3-dithiane 1-oxide?
The InChIKey is BRYJAAIMWJORJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClOS2/c5-4-7-2-1-3-8(4)6/h4H,1-3H2.
What are the key properties of 2-chloro-1,3-dithiane 1-oxide?
2-chloro-1,3-dithiane 1-oxide has a molecular weight of 170.69 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-dithiane 1-oxide is sourced from PubChem (CID 10103591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).