2-ethyl-1,3-dithiane

C6H12S2 — CID 521915

IUPAC2-ethyl-1,3-dithiane
SMILESCCC1SCCCS1
InChIInChI=1S/C6H12S2/c1-2-6-7-4-3-5-8-6/h6H,2-5H2,1H3
InChIKeyMMCSAFCIQDJGDY-UHFFFAOYSA-N
MW148.30 g/mol
LogP2.59
Rot. Bonds1

About 2-ethyl-1,3-dithiane

2-ethyl-1,3-dithiane (PubChem CID 521915) has the molecular formula C6H12S2 and a molecular weight of 148.30 g/mol. Its IUPAC name is 2-ethyl-1,3-dithiane.

Molecular Properties

Compound Name2-ethyl-1,3-dithiane
PubChem CID521915
Molecular FormulaC6H12S2
Molecular Weight148.30 g/mol
Exact Mass148.04
IUPAC Name2-ethyl-1,3-dithiane
SMILESCCC1SCCCS1
InChIInChI=1S/C6H12S2/c1-2-6-7-4-3-5-8-6/h6H,2-5H2,1H3
InChIKeyMMCSAFCIQDJGDY-UHFFFAOYSA-N
XLogP2.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.30
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,3-dithiane?
The IUPAC name of 2-ethyl-1,3-dithiane (CID 521915) is 2-ethyl-1,3-dithiane.
What is the SMILES notation for 2-ethyl-1,3-dithiane?
The canonical SMILES for 2-ethyl-1,3-dithiane is CCC1SCCCS1.
What is the InChIKey of 2-ethyl-1,3-dithiane?
The InChIKey is MMCSAFCIQDJGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S2/c1-2-6-7-4-3-5-8-6/h6H,2-5H2,1H3.
What are the key properties of 2-ethyl-1,3-dithiane?
2-ethyl-1,3-dithiane has a molecular weight of 148.30 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3-dithiane is sourced from PubChem (CID 521915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).