(5S)-5-methyl-1,3-dithiolane-2,4-dione

C4H4O2S2 — CID 102471952

IUPAC(5S)-5-methyl-1,3-dithiolane-2,4-dione
SMILESC[C@@H]1SC(=O)SC1=O
InChIInChI=1S/C4H4O2S2/c1-2-3(5)8-4(6)7-2/h2H,1H3/t2-/m0/s1
InChIKeyLWDCBBAYSHHADT-REOHCLBHSA-N
MW148.21 g/mol
LogP1.50
Rot. Bonds

About (5S)-5-methyl-1,3-dithiolane-2,4-dione

(5S)-5-methyl-1,3-dithiolane-2,4-dione (PubChem CID 102471952) has the molecular formula C4H4O2S2 and a molecular weight of 148.21 g/mol. Its IUPAC name is (5S)-5-methyl-1,3-dithiolane-2,4-dione.

Molecular Properties

Compound Name(5S)-5-methyl-1,3-dithiolane-2,4-dione
PubChem CID102471952
Molecular FormulaC4H4O2S2
Molecular Weight148.21 g/mol
Exact Mass147.97
IUPAC Name(5S)-5-methyl-1,3-dithiolane-2,4-dione
SMILESC[C@@H]1SC(=O)SC1=O
InChIInChI=1S/C4H4O2S2/c1-2-3(5)8-4(6)7-2/h2H,1H3/t2-/m0/s1
InChIKeyLWDCBBAYSHHADT-REOHCLBHSA-N
XLogP1.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-1,3-dithiolane-2,4-dione?
The IUPAC name of (5S)-5-methyl-1,3-dithiolane-2,4-dione (CID 102471952) is (5S)-5-methyl-1,3-dithiolane-2,4-dione.
What is the SMILES notation for (5S)-5-methyl-1,3-dithiolane-2,4-dione?
The canonical SMILES for (5S)-5-methyl-1,3-dithiolane-2,4-dione is C[C@@H]1SC(=O)SC1=O.
What is the InChIKey of (5S)-5-methyl-1,3-dithiolane-2,4-dione?
The InChIKey is LWDCBBAYSHHADT-REOHCLBHSA-N. The full InChI is InChI=1S/C4H4O2S2/c1-2-3(5)8-4(6)7-2/h2H,1H3/t2-/m0/s1.
What are the key properties of (5S)-5-methyl-1,3-dithiolane-2,4-dione?
(5S)-5-methyl-1,3-dithiolane-2,4-dione has a molecular weight of 148.21 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-1,3-dithiolane-2,4-dione is sourced from PubChem (CID 102471952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).