acetic acid;9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane

C16H30N2O5S — CID 154907465

IUPACacetic acid;9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESC1COC2(CCN(C3CCSC3)CC2)CN1.CC(=O)O.CC(=O)O
InChIInChI=1S/C12H22N2OS.2C2H4O2/c1-8-16-9-11(1)14-5-2-12(3-6-14)10-13-4-7-15-12;2*1-2(3)4/h11,13H,1-10H2;2*1H3,(H,3,4)
InChIKeyFEAIAKYTOPICET-UHFFFAOYSA-N
MW362.49 g/mol
LogP1.13
Rot. Bonds1

About acetic acid;9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane

acetic acid;9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 154907465) has the molecular formula C16H30N2O5S and a molecular weight of 362.49 g/mol. Its IUPAC name is acetic acid;9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Nameacetic acid;9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID154907465
Molecular FormulaC16H30N2O5S
Molecular Weight362.49 g/mol
Exact Mass362.19
IUPAC Nameacetic acid;9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESC1COC2(CCN(C3CCSC3)CC2)CN1.CC(=O)O.CC(=O)O
InChIInChI=1S/C12H22N2OS.2C2H4O2/c1-8-16-9-11(1)14-5-2-12(3-6-14)10-13-4-7-15-12;2*1-2(3)4/h11,13H,1-10H2;2*1H3,(H,3,4)
InChIKeyFEAIAKYTOPICET-UHFFFAOYSA-N
XLogP1.13
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of acetic acid;9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane (CID 154907465) is acetic acid;9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for acetic acid;9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for acetic acid;9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane is C1COC2(CCN(C3CCSC3)CC2)CN1.CC(=O)O.CC(=O)O.
What is the InChIKey of acetic acid;9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is FEAIAKYTOPICET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS.2C2H4O2/c1-8-16-9-11(1)14-5-2-12(3-6-14)10-13-4-7-15-12;2*1-2(3)4/h11,13H,1-10H2;2*1H3,(H,3,4).
What are the key properties of acetic acid;9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane?
acetic acid;9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 362.49 g/mol, XLogP of 1.13, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 154907465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).