2-deuterio-1,3-dithiane

C4H8S2 — CID 11274996

IUPAC2-deuterio-1,3-dithiane
SMILES[2H]C1SCCCS1
InChIInChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2/i4D
InChIKeyWQADWIOXOXRPLN-QYKNYGDISA-N
MW121.25 g/mol
LogP1.81
Rot. Bonds

About 2-deuterio-1,3-dithiane

2-deuterio-1,3-dithiane (PubChem CID 11274996) has the molecular formula C4H8S2 and a molecular weight of 121.25 g/mol. Its IUPAC name is 2-deuterio-1,3-dithiane.

Molecular Properties

Compound Name2-deuterio-1,3-dithiane
PubChem CID11274996
Molecular FormulaC4H8S2
Molecular Weight121.25 g/mol
Exact Mass121.01
IUPAC Name2-deuterio-1,3-dithiane
SMILES[2H]C1SCCCS1
InChIInChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2/i4D
InChIKeyWQADWIOXOXRPLN-QYKNYGDISA-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 ≤ 500121.25
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-deuterio-1,3-dithiane?
The IUPAC name of 2-deuterio-1,3-dithiane (CID 11274996) is 2-deuterio-1,3-dithiane.
What is the SMILES notation for 2-deuterio-1,3-dithiane?
The canonical SMILES for 2-deuterio-1,3-dithiane is [2H]C1SCCCS1.
What is the InChIKey of 2-deuterio-1,3-dithiane?
The InChIKey is WQADWIOXOXRPLN-QYKNYGDISA-N. The full InChI is InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2/i4D.
What are the key properties of 2-deuterio-1,3-dithiane?
2-deuterio-1,3-dithiane has a molecular weight of 121.25 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 2-deuterio-1,3-dithiane is sourced from PubChem (CID 11274996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).