(3R,5S)-3,5-bis(sulfanylmethyl)oxolan-2-one

C6H10O2S2 — CID 22850708

IUPAC(3R,5S)-3,5-bis(sulfanylmethyl)oxolan-2-one
SMILESO=C1O[C@H](CS)C[C@H]1CS
InChIInChI=1S/C6H10O2S2/c7-6-4(2-9)1-5(3-10)8-6/h4-5,9-10H,1-3H2/t4-,5-/m0/s1
InChIKeyAAFQPMAIGSTFGN-WHFBIAKZSA-N
MW178.28 g/mol
LogP0.78
Rot. Bonds2

About (3R,5S)-3,5-bis(sulfanylmethyl)oxolan-2-one

(3R,5S)-3,5-bis(sulfanylmethyl)oxolan-2-one (PubChem CID 22850708) has the molecular formula C6H10O2S2 and a molecular weight of 178.28 g/mol. Its IUPAC name is (3R,5S)-3,5-bis(sulfanylmethyl)oxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-3,5-bis(sulfanylmethyl)oxolan-2-one
PubChem CID22850708
Molecular FormulaC6H10O2S2
Molecular Weight178.28 g/mol
Exact Mass178.01
IUPAC Name(3R,5S)-3,5-bis(sulfanylmethyl)oxolan-2-one
SMILESO=C1O[C@H](CS)C[C@H]1CS
InChIInChI=1S/C6H10O2S2/c7-6-4(2-9)1-5(3-10)8-6/h4-5,9-10H,1-3H2/t4-,5-/m0/s1
InChIKeyAAFQPMAIGSTFGN-WHFBIAKZSA-N
XLogP0.78
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3,5-bis(sulfanylmethyl)oxolan-2-one?
The IUPAC name of (3R,5S)-3,5-bis(sulfanylmethyl)oxolan-2-one (CID 22850708) is (3R,5S)-3,5-bis(sulfanylmethyl)oxolan-2-one.
What is the SMILES notation for (3R,5S)-3,5-bis(sulfanylmethyl)oxolan-2-one?
The canonical SMILES for (3R,5S)-3,5-bis(sulfanylmethyl)oxolan-2-one is O=C1O[C@H](CS)C[C@H]1CS.
What is the InChIKey of (3R,5S)-3,5-bis(sulfanylmethyl)oxolan-2-one?
The InChIKey is AAFQPMAIGSTFGN-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H10O2S2/c7-6-4(2-9)1-5(3-10)8-6/h4-5,9-10H,1-3H2/t4-,5-/m0/s1.
What are the key properties of (3R,5S)-3,5-bis(sulfanylmethyl)oxolan-2-one?
(3R,5S)-3,5-bis(sulfanylmethyl)oxolan-2-one has a molecular weight of 178.28 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3,5-bis(sulfanylmethyl)oxolan-2-one is sourced from PubChem (CID 22850708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).