methane;2-methylideneoxathiolane 2-oxide;oxolan-2-one

C9H18O4S — CID 161097099

IUPACmethane;2-methylideneoxathiolane 2-oxide;oxolan-2-one
SMILESC.C=S1(=O)CCCO1.O=C1CCCO1
InChIInChI=1S/C4H8O2S.C4H6O2.CH4/c1-7(5)4-2-3-6-7;5-4-2-1-3-6-4;/h1-4H2;1-3H2;1H4
InChIKeyUHXZBEUVYOSHRZ-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.00
Rot. Bonds

About methane;2-methylideneoxathiolane 2-oxide;oxolan-2-one

methane;2-methylideneoxathiolane 2-oxide;oxolan-2-one (PubChem CID 161097099) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is methane;2-methylideneoxathiolane 2-oxide;oxolan-2-one.

Molecular Properties

Compound Namemethane;2-methylideneoxathiolane 2-oxide;oxolan-2-one
PubChem CID161097099
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Namemethane;2-methylideneoxathiolane 2-oxide;oxolan-2-one
SMILESC.C=S1(=O)CCCO1.O=C1CCCO1
InChIInChI=1S/C4H8O2S.C4H6O2.CH4/c1-7(5)4-2-3-6-7;5-4-2-1-3-6-4;/h1-4H2;1-3H2;1H4
InChIKeyUHXZBEUVYOSHRZ-UHFFFAOYSA-N
XLogP1.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(213C)oxolan-2-one
CID 175700736
oxolan-2-one;yttrium
CID 157257098
oxolan-2-one;silver
CID 175854718
oxolan-2-one;hydrate;hydrochloride
CID 174376382
oxolan-2-one;propane
CID 91446607
bis(1,6-dioxacyclododecane-7,12-dione);1,4-dioxecane-5,10-dione;ethene
CID 159713832
oxane-2,6-dione;oxolan-2-one
CID 87464853
ethane-1,2-diol;ethene;oxolan-2-one
CID 67568784
1,6-dioxacyclotridecane-7,13-dione
CID 70450916
1,11-dioxacycloicosane-2,12-dione
CID 15642894
1,8-dioxacyclopentadecane-2,7-dione
CID 172688052
oxolan-2-one;1,1,2,2-tetrachloroethene
CID 87987931

Frequently Asked Questions

What is the IUPAC name of methane;2-methylideneoxathiolane 2-oxide;oxolan-2-one?
The IUPAC name of methane;2-methylideneoxathiolane 2-oxide;oxolan-2-one (CID 161097099) is methane;2-methylideneoxathiolane 2-oxide;oxolan-2-one.
What is the SMILES notation for methane;2-methylideneoxathiolane 2-oxide;oxolan-2-one?
The canonical SMILES for methane;2-methylideneoxathiolane 2-oxide;oxolan-2-one is C.C=S1(=O)CCCO1.O=C1CCCO1.
What is the InChIKey of methane;2-methylideneoxathiolane 2-oxide;oxolan-2-one?
The InChIKey is UHXZBEUVYOSHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S.C4H6O2.CH4/c1-7(5)4-2-3-6-7;5-4-2-1-3-6-4;/h1-4H2;1-3H2;1H4.
What are the key properties of methane;2-methylideneoxathiolane 2-oxide;oxolan-2-one?
methane;2-methylideneoxathiolane 2-oxide;oxolan-2-one has a molecular weight of 222.31 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methylideneoxathiolane 2-oxide;oxolan-2-one is sourced from PubChem (CID 161097099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).