3-(sulfanylidenemethylidene)oxolan-2-one

C5H4O2S — CID 175776801

IUPAC3-(sulfanylidenemethylidene)oxolan-2-one
SMILESO=C1OCCC1=C=S
InChIInChI=1S/C5H4O2S/c6-5-4(3-8)1-2-7-5/h1-2H2
InChIKeyTWNZJGRZDMFFNG-UHFFFAOYSA-N
MW128.15 g/mol
LogP0.46
Rot. Bonds

About 3-(sulfanylidenemethylidene)oxolan-2-one

3-(sulfanylidenemethylidene)oxolan-2-one (PubChem CID 175776801) has the molecular formula C5H4O2S and a molecular weight of 128.15 g/mol. Its IUPAC name is 3-(sulfanylidenemethylidene)oxolan-2-one.

Molecular Properties

Compound Name3-(sulfanylidenemethylidene)oxolan-2-one
PubChem CID175776801
Molecular FormulaC5H4O2S
Molecular Weight128.15 g/mol
Exact Mass127.99
IUPAC Name3-(sulfanylidenemethylidene)oxolan-2-one
SMILESO=C1OCCC1=C=S
InChIInChI=1S/C5H4O2S/c6-5-4(3-8)1-2-7-5/h1-2H2
InChIKeyTWNZJGRZDMFFNG-UHFFFAOYSA-N
XLogP0.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.15
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylbut-1-enylidene)oxolan-2-one
CID 135018805
3-ethenylideneoxan-2-one
CID 53235610
(3E)-3-[(2,6-dichlorophenyl)methylidene]oxolan-2-one
CID 171376642
(3E)-3-[(4-methylphenyl)methylidene]oxolan-2-one
CID 6071028
(3Z)-3-[[(2R)-oxiran-2-yl]methylidene]oxolan-2-one
CID 98527884
ethenimine;oxetan-2-one
CID 23354889
6-bromo-7-chloro-3,4-dihydroisochromen-1-one
CID 130120714
1,4-dioxane;1,4-dioxane-2,3-dione
CID 159785503
7-ethynyl-3,4-dihydroisochromen-1-one
CID 167723010
oxepane-2,3-dione
CID 14401423
tetrakis(dichloronickel);bis(dichlorotin);1,4,7,10,13,16,19,22-octaoxacyclotetracosane-2,3,8,9,14,15,20,21-octone
CID 153457109
(3Z)-3-[[3-[[(Z)-(2-oxooxolan-3-ylidene)methyl]amino]propylamino]methylidene]oxolan-2-one
CID 98526551

Frequently Asked Questions

What is the IUPAC name of 3-(sulfanylidenemethylidene)oxolan-2-one?
The IUPAC name of 3-(sulfanylidenemethylidene)oxolan-2-one (CID 175776801) is 3-(sulfanylidenemethylidene)oxolan-2-one.
What is the SMILES notation for 3-(sulfanylidenemethylidene)oxolan-2-one?
The canonical SMILES for 3-(sulfanylidenemethylidene)oxolan-2-one is O=C1OCCC1=C=S.
What is the InChIKey of 3-(sulfanylidenemethylidene)oxolan-2-one?
The InChIKey is TWNZJGRZDMFFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O2S/c6-5-4(3-8)1-2-7-5/h1-2H2.
What are the key properties of 3-(sulfanylidenemethylidene)oxolan-2-one?
3-(sulfanylidenemethylidene)oxolan-2-one has a molecular weight of 128.15 g/mol, XLogP of 0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(sulfanylidenemethylidene)oxolan-2-one is sourced from PubChem (CID 175776801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).