2-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl 7-thiabicyclo[4.1.0]heptane-3-carboxylate

C16H24O3S — CID 21053231

IUPAC2-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl 7-thiabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(OC(=O)C1CCC2SC2C1)C1CCC2OC2C1
InChIInChI=1S/C16H24O3S/c1-16(2,10-4-5-11-12(8-10)18-11)19-15(17)9-3-6-13-14(7-9)20-13/h9-14H,3-8H2,1-2H3
InChIKeyCOXYGIAXUIBPOE-UHFFFAOYSA-N
MW296.43 g/mol
LogP3.16
Rot. Bonds3

About 2-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl 7-thiabicyclo[4.1.0]heptane-3-carboxylate

2-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl 7-thiabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 21053231) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is 2-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl 7-thiabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name2-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl 7-thiabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID21053231
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Name2-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl 7-thiabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(OC(=O)C1CCC2SC2C1)C1CCC2OC2C1
InChIInChI=1S/C16H24O3S/c1-16(2,10-4-5-11-12(8-10)18-11)19-15(17)9-3-6-13-14(7-9)20-13/h9-14H,3-8H2,1-2H3
InChIKeyCOXYGIAXUIBPOE-UHFFFAOYSA-N
XLogP3.16
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;[1-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-phenylethyl] 7-thiabicyclo[4.1.0]heptane-3-carboxylate
CID 91476118
[2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 54164560
propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 15930981
amino 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 152950134
ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 57416186
bis(2-piperidin-4-ylpropan-2-yl) cyclohexane-1,4-dicarboxylate
CID 155075621
7-oxa-2-thiatricyclo[4.3.1.03,8]decan-10-yl acetate
CID 538329
2-piperidin-1-ium-4-ylpropan-2-yl 4-tert-butylcyclohexane-1-carboxylate
CID 167314636
ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 10924504
4-methylpentan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59735617
6-thiabicyclo[3.1.1]heptan-3-ylmethyl 7-thiabicyclo[4.1.0]heptane-3-carboxylate
CID 163458226
ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 174903324

Frequently Asked Questions

What is the IUPAC name of 2-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl 7-thiabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 2-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl 7-thiabicyclo[4.1.0]heptane-3-carboxylate (CID 21053231) is 2-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl 7-thiabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 2-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl 7-thiabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 2-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl 7-thiabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(OC(=O)C1CCC2SC2C1)C1CCC2OC2C1.
What is the InChIKey of 2-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl 7-thiabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is COXYGIAXUIBPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3S/c1-16(2,10-4-5-11-12(8-10)18-11)19-15(17)9-3-6-13-14(7-9)20-13/h9-14H,3-8H2,1-2H3.
What are the key properties of 2-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl 7-thiabicyclo[4.1.0]heptane-3-carboxylate?
2-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl 7-thiabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 296.43 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl 7-thiabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 21053231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).