(4S,5R)-3-methylidene-4,5-dithiophen-2-yloxolan-2-one

C13H10O2S2 — CID 101204695

IUPAC(4S,5R)-3-methylidene-4,5-dithiophen-2-yloxolan-2-one
SMILESC=C1C(=O)O[C@@H](c2cccs2)[C@H]1c1cccs1
InChIInChI=1S/C13H10O2S2/c1-8-11(9-4-2-6-16-9)12(15-13(8)14)10-5-3-7-17-10/h2-7,11-12H,1H2/t11-,12+/m1/s1
InChIKeyAKLJNLOSZKGOHZ-NEPJUHHUSA-N
MW262.35 g/mol
LogP3.75
Rot. Bonds2

About (4S,5R)-3-methylidene-4,5-dithiophen-2-yloxolan-2-one

(4S,5R)-3-methylidene-4,5-dithiophen-2-yloxolan-2-one (PubChem CID 101204695) has the molecular formula C13H10O2S2 and a molecular weight of 262.35 g/mol. Its IUPAC name is (4S,5R)-3-methylidene-4,5-dithiophen-2-yloxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-3-methylidene-4,5-dithiophen-2-yloxolan-2-one
PubChem CID101204695
Molecular FormulaC13H10O2S2
Molecular Weight262.35 g/mol
Exact Mass262.01
IUPAC Name(4S,5R)-3-methylidene-4,5-dithiophen-2-yloxolan-2-one
SMILESC=C1C(=O)O[C@@H](c2cccs2)[C@H]1c1cccs1
InChIInChI=1S/C13H10O2S2/c1-8-11(9-4-2-6-16-9)12(15-13(8)14)10-5-3-7-17-10/h2-7,11-12H,1H2/t11-,12+/m1/s1
InChIKeyAKLJNLOSZKGOHZ-NEPJUHHUSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4R,5S)-4-(furan-2-yl)-3-methylidene-5-thiophen-2-yloxolan-2-one
CID 12023515
1,4-dithiophen-2-yl-1,2,4,5-tetrahydropyrrolo[3,4-c]pyrrole-3,6-dione
CID 77153151
(5R,6S)-5-bromo-6-thiophen-2-yloxan-2-one
CID 134965227
3-thiophen-2-yloxirane-2-carbonitrile
CID 130405464
(2S,3S)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid
CID 97034970
(2S,3R)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid
CID 97034968
2-oxo-5-thiophen-2-yloxolane-3-carbonitrile
CID 82125687
2-sulfanylidene-5-thiophen-2-yl-1,3-oxazolidin-4-one
CID 21271225
4-thiophen-2-yl-1,3-oxazolidine-2,5-dione
CID 13312725
3-thiophen-2-yloxolan-2-one
CID 142704105
sodium 3-thiophen-2-yloxirane-2-carboxylate
CID 23697235
(3R,4S)-1-methyl-4-phenyl-3-thiophen-2-ylazetidin-2-one
CID 122372877

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-methylidene-4,5-dithiophen-2-yloxolan-2-one?
The IUPAC name of (4S,5R)-3-methylidene-4,5-dithiophen-2-yloxolan-2-one (CID 101204695) is (4S,5R)-3-methylidene-4,5-dithiophen-2-yloxolan-2-one.
What is the SMILES notation for (4S,5R)-3-methylidene-4,5-dithiophen-2-yloxolan-2-one?
The canonical SMILES for (4S,5R)-3-methylidene-4,5-dithiophen-2-yloxolan-2-one is C=C1C(=O)O[C@@H](c2cccs2)[C@H]1c1cccs1.
What is the InChIKey of (4S,5R)-3-methylidene-4,5-dithiophen-2-yloxolan-2-one?
The InChIKey is AKLJNLOSZKGOHZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H10O2S2/c1-8-11(9-4-2-6-16-9)12(15-13(8)14)10-5-3-7-17-10/h2-7,11-12H,1H2/t11-,12+/m1/s1.
What are the key properties of (4S,5R)-3-methylidene-4,5-dithiophen-2-yloxolan-2-one?
(4S,5R)-3-methylidene-4,5-dithiophen-2-yloxolan-2-one has a molecular weight of 262.35 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-methylidene-4,5-dithiophen-2-yloxolan-2-one is sourced from PubChem (CID 101204695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).