7-oxa-3-thia-2-azabicyclo[4.1.0]heptane

C4H7NOS — CID 155135796

IUPAC7-oxa-3-thia-2-azabicyclo[4.1.0]heptane
SMILESC1CC2OC2NS1
InChIInChI=1S/C4H7NOS/c1-2-7-5-4-3(1)6-4/h3-5H,1-2H2
InChIKeyOJONVVIXHNEOBS-UHFFFAOYSA-N
MW117.17 g/mol
LogP0.35
Rot. Bonds

About 7-oxa-3-thia-2-azabicyclo[4.1.0]heptane

7-oxa-3-thia-2-azabicyclo[4.1.0]heptane (PubChem CID 155135796) has the molecular formula C4H7NOS and a molecular weight of 117.17 g/mol. Its IUPAC name is 7-oxa-3-thia-2-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name7-oxa-3-thia-2-azabicyclo[4.1.0]heptane
PubChem CID155135796
Molecular FormulaC4H7NOS
Molecular Weight117.17 g/mol
Exact Mass117.02
IUPAC Name7-oxa-3-thia-2-azabicyclo[4.1.0]heptane
SMILESC1CC2OC2NS1
InChIInChI=1S/C4H7NOS/c1-2-7-5-4-3(1)6-4/h3-5H,1-2H2
InChIKeyOJONVVIXHNEOBS-UHFFFAOYSA-N
XLogP0.35
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.17
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

thiazinane-3,4-diol
CID 69426844
1,2-thiazolidine-3-carbonitrile
CID 123677113
spiro[7-oxa-2-azabicyclo[4.1.0]heptane-3,2'-oxirane]
CID 91304045
3-methylthiazepane
CID 174957402
(1S,4S)-5-oxabicyclo[2.1.0]pentane
CID 98125749
(1S)-8-oxa-2-thiabicyclo[3.2.1]octane
CID 135028292
5,5-dimethyl-2-(thian-3-yl)-1,3-oxazolidine
CID 117228790
(1S,6R)-7-oxabicyclo[4.1.0]heptane
CID 637978
(1R,2R,5R,6R)-9-oxa-10-azatricyclo[4.2.1.12,5]decane
CID 124727328
1-cyclopropyl-2-oxa-4-azabicyclo[1.1.0]butane
CID 163475638
2,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-b]furan
CID 118210059
3,3a,5,6,7,7a-hexahydro-2H-thieno[3,2-b]pyran
CID 118210349

Frequently Asked Questions

What is the IUPAC name of 7-oxa-3-thia-2-azabicyclo[4.1.0]heptane?
The IUPAC name of 7-oxa-3-thia-2-azabicyclo[4.1.0]heptane (CID 155135796) is 7-oxa-3-thia-2-azabicyclo[4.1.0]heptane.
What is the SMILES notation for 7-oxa-3-thia-2-azabicyclo[4.1.0]heptane?
The canonical SMILES for 7-oxa-3-thia-2-azabicyclo[4.1.0]heptane is C1CC2OC2NS1.
What is the InChIKey of 7-oxa-3-thia-2-azabicyclo[4.1.0]heptane?
The InChIKey is OJONVVIXHNEOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NOS/c1-2-7-5-4-3(1)6-4/h3-5H,1-2H2.
What are the key properties of 7-oxa-3-thia-2-azabicyclo[4.1.0]heptane?
7-oxa-3-thia-2-azabicyclo[4.1.0]heptane has a molecular weight of 117.17 g/mol, XLogP of 0.35, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxa-3-thia-2-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 155135796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).