1,4-dithiane;methylsulfanylmethane;propane

C9H22S3 — CID 91040745

IUPAC1,4-dithiane;methylsulfanylmethane;propane
SMILESC1CSCCS1.CCC.CSC
InChIInChI=1S/C4H8S2.C3H8.C2H6S/c1-2-6-4-3-5-1;2*1-3-2/h1-4H2;3H2,1-2H3;1-2H3
InChIKeyCRPGSXHMMVXYOT-UHFFFAOYSA-N
MW226.48 g/mol
LogP3.86
Rot. Bonds

About 1,4-dithiane;methylsulfanylmethane;propane

1,4-dithiane;methylsulfanylmethane;propane (PubChem CID 91040745) has the molecular formula C9H22S3 and a molecular weight of 226.48 g/mol. Its IUPAC name is 1,4-dithiane;methylsulfanylmethane;propane.

Molecular Properties

Compound Name1,4-dithiane;methylsulfanylmethane;propane
PubChem CID91040745
Molecular FormulaC9H22S3
Molecular Weight226.48 g/mol
Exact Mass226.09
IUPAC Name1,4-dithiane;methylsulfanylmethane;propane
SMILESC1CSCCS1.CCC.CSC
InChIInChI=1S/C4H8S2.C3H8.C2H6S/c1-2-6-4-3-5-1;2*1-3-2/h1-4H2;3H2,1-2H3;1-2H3
InChIKeyCRPGSXHMMVXYOT-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.48
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-dithiane;methylsulfanylmethane;propane?
The IUPAC name of 1,4-dithiane;methylsulfanylmethane;propane (CID 91040745) is 1,4-dithiane;methylsulfanylmethane;propane.
What is the SMILES notation for 1,4-dithiane;methylsulfanylmethane;propane?
The canonical SMILES for 1,4-dithiane;methylsulfanylmethane;propane is C1CSCCS1.CCC.CSC.
What is the InChIKey of 1,4-dithiane;methylsulfanylmethane;propane?
The InChIKey is CRPGSXHMMVXYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8S2.C3H8.C2H6S/c1-2-6-4-3-5-1;2*1-3-2/h1-4H2;3H2,1-2H3;1-2H3.
What are the key properties of 1,4-dithiane;methylsulfanylmethane;propane?
1,4-dithiane;methylsulfanylmethane;propane has a molecular weight of 226.48 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithiane;methylsulfanylmethane;propane is sourced from PubChem (CID 91040745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).