(3R,4S)-4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one

C7H12O2S2 — CID 22850705

IUPAC(3R,4S)-4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one
SMILESC[C@@H]1C(CS)OC(=O)[C@@H]1CS
InChIInChI=1S/C7H12O2S2/c1-4-5(2-10)7(8)9-6(4)3-11/h4-6,10-11H,2-3H2,1H3/t4-,5+,6?/m0/s1
InChIKeyKQQITFMEXDIACJ-YRZWDFBDSA-N
MW192.30 g/mol
LogP1.02
Rot. Bonds2

About (3R,4S)-4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one

(3R,4S)-4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one (PubChem CID 22850705) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is (3R,4S)-4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one
PubChem CID22850705
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC Name(3R,4S)-4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one
SMILESC[C@@H]1C(CS)OC(=O)[C@@H]1CS
InChIInChI=1S/C7H12O2S2/c1-4-5(2-10)7(8)9-6(4)3-11/h4-6,10-11H,2-3H2,1H3/t4-,5+,6?/m0/s1
InChIKeyKQQITFMEXDIACJ-YRZWDFBDSA-N
XLogP1.02
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.02
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,4S)-4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one?
The IUPAC name of (3R,4S)-4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one (CID 22850705) is (3R,4S)-4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one.
What is the SMILES notation for (3R,4S)-4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one?
The canonical SMILES for (3R,4S)-4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one is C[C@@H]1C(CS)OC(=O)[C@@H]1CS.
What is the InChIKey of (3R,4S)-4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one?
The InChIKey is KQQITFMEXDIACJ-YRZWDFBDSA-N. The full InChI is InChI=1S/C7H12O2S2/c1-4-5(2-10)7(8)9-6(4)3-11/h4-6,10-11H,2-3H2,1H3/t4-,5+,6?/m0/s1.
What are the key properties of (3R,4S)-4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one?
(3R,4S)-4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one has a molecular weight of 192.30 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one is sourced from PubChem (CID 22850705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).