2-methyl-1,3-dithiolane 1,1,3-trioxide

C4H8O3S2 — CID 14086003

IUPAC2-methyl-1,3-dithiolane 1,1,3-trioxide
SMILESCC1S(=O)CCS1(=O)=O
InChIInChI=1S/C4H8O3S2/c1-4-8(5)2-3-9(4,6)7/h4H,2-3H2,1H3
InChIKeyFLMKUTOBDDCQJE-UHFFFAOYSA-N
MW168.24 g/mol
LogP-0.49
Rot. Bonds

About 2-methyl-1,3-dithiolane 1,1,3-trioxide

2-methyl-1,3-dithiolane 1,1,3-trioxide (PubChem CID 14086003) has the molecular formula C4H8O3S2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-methyl-1,3-dithiolane 1,1,3-trioxide.

Molecular Properties

Compound Name2-methyl-1,3-dithiolane 1,1,3-trioxide
PubChem CID14086003
Molecular FormulaC4H8O3S2
Molecular Weight168.24 g/mol
Exact Mass167.99
IUPAC Name2-methyl-1,3-dithiolane 1,1,3-trioxide
SMILESCC1S(=O)CCS1(=O)=O
InChIInChI=1S/C4H8O3S2/c1-4-8(5)2-3-9(4,6)7/h4H,2-3H2,1H3
InChIKeyFLMKUTOBDDCQJE-UHFFFAOYSA-N
XLogP-0.49
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-dithiolane 1,1,3-trioxide?
The IUPAC name of 2-methyl-1,3-dithiolane 1,1,3-trioxide (CID 14086003) is 2-methyl-1,3-dithiolane 1,1,3-trioxide.
What is the SMILES notation for 2-methyl-1,3-dithiolane 1,1,3-trioxide?
The canonical SMILES for 2-methyl-1,3-dithiolane 1,1,3-trioxide is CC1S(=O)CCS1(=O)=O.
What is the InChIKey of 2-methyl-1,3-dithiolane 1,1,3-trioxide?
The InChIKey is FLMKUTOBDDCQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3S2/c1-4-8(5)2-3-9(4,6)7/h4H,2-3H2,1H3.
What are the key properties of 2-methyl-1,3-dithiolane 1,1,3-trioxide?
2-methyl-1,3-dithiolane 1,1,3-trioxide has a molecular weight of 168.24 g/mol, XLogP of -0.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-dithiolane 1,1,3-trioxide is sourced from PubChem (CID 14086003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).