7-oxa-3λ6-thiabicyclo[4.1.0]heptane 3,3-dioxide

C5H8O3S — CID 21498592

IUPAC7-oxa-3λ6-thiabicyclo[4.1.0]heptane 3,3-dioxide
SMILESO=S1(=O)CCC2OC2C1
InChIInChI=1S/C5H8O3S/c6-9(7)2-1-4-5(3-9)8-4/h4-5H,1-3H2
InChIKeyILEQCYFSRAWWHC-UHFFFAOYSA-N
MW148.18 g/mol
LogP-0.43
Rot. Bonds

About 7-oxa-3λ6-thiabicyclo[4.1.0]heptane 3,3-dioxide

7-oxa-3λ6-thiabicyclo[4.1.0]heptane 3,3-dioxide (PubChem CID 21498592) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is 7-oxa-3λ6-thiabicyclo[4.1.0]heptane 3,3-dioxide.

Molecular Properties

Compound Name7-oxa-3λ6-thiabicyclo[4.1.0]heptane 3,3-dioxide
PubChem CID21498592
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC Name7-oxa-3λ6-thiabicyclo[4.1.0]heptane 3,3-dioxide
SMILESO=S1(=O)CCC2OC2C1
InChIInChI=1S/C5H8O3S/c6-9(7)2-1-4-5(3-9)8-4/h4-5H,1-3H2
InChIKeyILEQCYFSRAWWHC-UHFFFAOYSA-N
XLogP-0.43
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 11871441
(3S)-1,1-dioxothiolan-3-ol
CID 98144245
(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydrothiopyrano[3,4-b][1,4]oxazine 6,6-dioxide
CID 178199509
(3R,4R)-3,4-dimethylthiane 1,1-dioxide
CID 58714657
(3R)-1,1-dioxothiolan-3-amine;hydrochloride
CID 67041261
(3S,4R)-1,1-dioxothiane-3,4-diamine
CID 124661417
1,1-dioxothiolan-3-amine;hydrochloride
CID 2795201
(3R)-3-methylsulfanylthiolane 1,1-dioxide
CID 51415830
(3S)-3-(nitromethyl)thiolane 1,1-dioxide
CID 7298984
O-[1-(1,1-dioxothiolan-3-yl)ethyl]hydroxylamine
CID 117104622
2-(1,1-dioxothiolan-3-yl)propanediamide
CID 3152336
2-[(3R)-1,1-dioxothiolan-3-yl]propanediamide
CID 7073543

Frequently Asked Questions

What is the IUPAC name of 7-oxa-3λ6-thiabicyclo[4.1.0]heptane 3,3-dioxide?
The IUPAC name of 7-oxa-3λ6-thiabicyclo[4.1.0]heptane 3,3-dioxide (CID 21498592) is 7-oxa-3λ6-thiabicyclo[4.1.0]heptane 3,3-dioxide.
What is the SMILES notation for 7-oxa-3λ6-thiabicyclo[4.1.0]heptane 3,3-dioxide?
The canonical SMILES for 7-oxa-3λ6-thiabicyclo[4.1.0]heptane 3,3-dioxide is O=S1(=O)CCC2OC2C1.
What is the InChIKey of 7-oxa-3λ6-thiabicyclo[4.1.0]heptane 3,3-dioxide?
The InChIKey is ILEQCYFSRAWWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S/c6-9(7)2-1-4-5(3-9)8-4/h4-5H,1-3H2.
What are the key properties of 7-oxa-3λ6-thiabicyclo[4.1.0]heptane 3,3-dioxide?
7-oxa-3λ6-thiabicyclo[4.1.0]heptane 3,3-dioxide has a molecular weight of 148.18 g/mol, XLogP of -0.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxa-3λ6-thiabicyclo[4.1.0]heptane 3,3-dioxide is sourced from PubChem (CID 21498592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).