(1S)-9-methyl-2-oxo-4-sulfanyl-3-aza-9-azoniaspiro[5.5]undec-4-ene-1,5-dicarbonitrile

C12H15N4OS+ — CID 7368763

IUPAC(1S)-9-methyl-2-oxo-4-sulfanyl-3-aza-9-azoniaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESC[NH+]1CCC2(CC1)C(C#N)=C(S)NC(=O)[C@@H]2C#N
InChIInChI=1S/C12H14N4OS/c1-16-4-2-12(3-5-16)8(6-13)10(17)15-11(18)9(12)7-14/h8,18H,2-5H2,1H3,(H,15,17)/p+1/t8-/m0/s1
InChIKeyRFRLNWVLYUICSQ-QMMMGPOBSA-O
MW263.35 g/mol
LogP-0.78
Rot. Bonds

About (1S)-9-methyl-2-oxo-4-sulfanyl-3-aza-9-azoniaspiro[5.5]undec-4-ene-1,5-dicarbonitrile

(1S)-9-methyl-2-oxo-4-sulfanyl-3-aza-9-azoniaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (PubChem CID 7368763) has the molecular formula C12H15N4OS+ and a molecular weight of 263.35 g/mol. Its IUPAC name is (1S)-9-methyl-2-oxo-4-sulfanyl-3-aza-9-azoniaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S)-9-methyl-2-oxo-4-sulfanyl-3-aza-9-azoniaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
PubChem CID7368763
Molecular FormulaC12H15N4OS+
Molecular Weight263.35 g/mol
Exact Mass263.10
IUPAC Name(1S)-9-methyl-2-oxo-4-sulfanyl-3-aza-9-azoniaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESC[NH+]1CCC2(CC1)C(C#N)=C(S)NC(=O)[C@@H]2C#N
InChIInChI=1S/C12H14N4OS/c1-16-4-2-12(3-5-16)8(6-13)10(17)15-11(18)9(12)7-14/h8,18H,2-5H2,1H3,(H,15,17)/p+1/t8-/m0/s1
InChIKeyRFRLNWVLYUICSQ-QMMMGPOBSA-O
XLogP-0.78
TPSA81.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.35
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-9-methyl-2-oxo-4-sulfanyl-3-aza-9-azoniaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The IUPAC name of (1S)-9-methyl-2-oxo-4-sulfanyl-3-aza-9-azoniaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (CID 7368763) is (1S)-9-methyl-2-oxo-4-sulfanyl-3-aza-9-azoniaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1S)-9-methyl-2-oxo-4-sulfanyl-3-aza-9-azoniaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S)-9-methyl-2-oxo-4-sulfanyl-3-aza-9-azoniaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is C[NH+]1CCC2(CC1)C(C#N)=C(S)NC(=O)[C@@H]2C#N.
What is the InChIKey of (1S)-9-methyl-2-oxo-4-sulfanyl-3-aza-9-azoniaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The InChIKey is RFRLNWVLYUICSQ-QMMMGPOBSA-O. The full InChI is InChI=1S/C12H14N4OS/c1-16-4-2-12(3-5-16)8(6-13)10(17)15-11(18)9(12)7-14/h8,18H,2-5H2,1H3,(H,15,17)/p+1/t8-/m0/s1.
What are the key properties of (1S)-9-methyl-2-oxo-4-sulfanyl-3-aza-9-azoniaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
(1S)-9-methyl-2-oxo-4-sulfanyl-3-aza-9-azoniaspiro[5.5]undec-4-ene-1,5-dicarbonitrile has a molecular weight of 263.35 g/mol, XLogP of -0.78, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-9-methyl-2-oxo-4-sulfanyl-3-aza-9-azoniaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is sourced from PubChem (CID 7368763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).