1,3-dithiane

C4H8S2 — CID 10451

IUPAC1,3-dithiane
SMILESC1CSCSC1
InChIInChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2
InChIKeyWQADWIOXOXRPLN-UHFFFAOYSA-N
MW120.24 g/mol
LogP1.81
Rot. Bonds

About 1,3-dithiane

1,3-dithiane (PubChem CID 10451) has the molecular formula C4H8S2 and a molecular weight of 120.24 g/mol. Its IUPAC name is 1,3-dithiane.

Molecular Properties

Compound Name1,3-dithiane
PubChem CID10451
Molecular FormulaC4H8S2
Molecular Weight120.24 g/mol
Exact Mass120.01
IUPAC Name1,3-dithiane
SMILESC1CSCSC1
InChIInChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2
InChIKeyWQADWIOXOXRPLN-UHFFFAOYSA-N
XLogP1.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dithiane?
The IUPAC name of 1,3-dithiane (CID 10451) is 1,3-dithiane.
What is the SMILES notation for 1,3-dithiane?
The canonical SMILES for 1,3-dithiane is C1CSCSC1.
What is the InChIKey of 1,3-dithiane?
The InChIKey is WQADWIOXOXRPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2.
What are the key properties of 1,3-dithiane?
1,3-dithiane has a molecular weight of 120.24 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithiane is sourced from PubChem (CID 10451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).