(NE)-N-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-11-ylidene)-2-methylpropane-2-sulfinamide

C15H27NO3S — CID 171834054

IUPAC(NE)-N-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-11-ylidene)-2-methylpropane-2-sulfinamide
SMILESCC1(C)COC2(CCCC/C2=N\S(=O)C(C)(C)C)OC1
InChIInChI=1S/C15H27NO3S/c1-13(2,3)20(17)16-12-8-6-7-9-15(12)18-10-14(4,5)11-19-15/h6-11H2,1-5H3/b16-12+
InChIKeyKJMGGZUACLRUMQ-FOWTUZBSSA-N
MW301.45 g/mol
LogP3.23
Rot. Bonds1

About (NE)-N-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-11-ylidene)-2-methylpropane-2-sulfinamide

(NE)-N-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-11-ylidene)-2-methylpropane-2-sulfinamide (PubChem CID 171834054) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is (NE)-N-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-11-ylidene)-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE)-N-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-11-ylidene)-2-methylpropane-2-sulfinamide
PubChem CID171834054
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Name(NE)-N-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-11-ylidene)-2-methylpropane-2-sulfinamide
SMILESCC1(C)COC2(CCCC/C2=N\S(=O)C(C)(C)C)OC1
InChIInChI=1S/C15H27NO3S/c1-13(2,3)20(17)16-12-8-6-7-9-15(12)18-10-14(4,5)11-19-15/h6-11H2,1-5H3/b16-12+
InChIKeyKJMGGZUACLRUMQ-FOWTUZBSSA-N
XLogP3.23
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-11-ylidene)-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE)-N-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-11-ylidene)-2-methylpropane-2-sulfinamide (CID 171834054) is (NE)-N-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-11-ylidene)-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE)-N-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-11-ylidene)-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE)-N-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-11-ylidene)-2-methylpropane-2-sulfinamide is CC1(C)COC2(CCCC/C2=N\S(=O)C(C)(C)C)OC1.
What is the InChIKey of (NE)-N-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-11-ylidene)-2-methylpropane-2-sulfinamide?
The InChIKey is KJMGGZUACLRUMQ-FOWTUZBSSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-13(2,3)20(17)16-12-8-6-7-9-15(12)18-10-14(4,5)11-19-15/h6-11H2,1-5H3/b16-12+.
What are the key properties of (NE)-N-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-11-ylidene)-2-methylpropane-2-sulfinamide?
(NE)-N-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-11-ylidene)-2-methylpropane-2-sulfinamide has a molecular weight of 301.45 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-11-ylidene)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 171834054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).