3-(1,3-dioxolan-2-yl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one

C13H20O3S — CID 171950756

IUPAC3-(1,3-dioxolan-2-yl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one
SMILESO=C(CCC1OCCO1)C1CC2CCC(C1)S2
InChIInChI=1S/C13H20O3S/c14-12(3-4-13-15-5-6-16-13)9-7-10-1-2-11(8-9)17-10/h9-11,13H,1-8H2
InChIKeyDSIRWXNVMSWTAO-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.38
Rot. Bonds4

About 3-(1,3-dioxolan-2-yl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one

3-(1,3-dioxolan-2-yl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one (PubChem CID 171950756) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-yl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-yl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one
PubChem CID171950756
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name3-(1,3-dioxolan-2-yl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one
SMILESO=C(CCC1OCCO1)C1CC2CCC(C1)S2
InChIInChI=1S/C13H20O3S/c14-12(3-4-13-15-5-6-16-13)9-7-10-1-2-11(8-9)17-10/h9-11,13H,1-8H2
InChIKeyDSIRWXNVMSWTAO-UHFFFAOYSA-N
XLogP2.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-2-yl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one?
The IUPAC name of 3-(1,3-dioxolan-2-yl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one (CID 171950756) is 3-(1,3-dioxolan-2-yl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one.
What is the SMILES notation for 3-(1,3-dioxolan-2-yl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one?
The canonical SMILES for 3-(1,3-dioxolan-2-yl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one is O=C(CCC1OCCO1)C1CC2CCC(C1)S2.
What is the InChIKey of 3-(1,3-dioxolan-2-yl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one?
The InChIKey is DSIRWXNVMSWTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c14-12(3-4-13-15-5-6-16-13)9-7-10-1-2-11(8-9)17-10/h9-11,13H,1-8H2.
What are the key properties of 3-(1,3-dioxolan-2-yl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one?
3-(1,3-dioxolan-2-yl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one has a molecular weight of 256.37 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-yl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one is sourced from PubChem (CID 171950756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).