(7S,8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile

C15H20N2OS — CID 12987249

IUPAC(7S,8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile
SMILESCC1(C)SC2([C@H](C#N)[C@H]1C#N)C(C)(C)C(=O)C2(C)C
InChIInChI=1S/C15H20N2OS/c1-12(2)11(18)13(3,4)15(12)10(8-17)9(7-16)14(5,6)19-15/h9-10H,1-6H3/t9-,10-/m1/s1
InChIKeyLRANFVBZGVDDCM-NXEZZACHSA-N
MW276.40 g/mol
LogP3.17
Rot. Bonds

About (7S,8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile

(7S,8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile (PubChem CID 12987249) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is (7S,8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile.

Molecular Properties

Compound Name(7S,8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile
PubChem CID12987249
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name(7S,8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile
SMILESCC1(C)SC2([C@H](C#N)[C@H]1C#N)C(C)(C)C(=O)C2(C)C
InChIInChI=1S/C15H20N2OS/c1-12(2)11(18)13(3,4)15(12)10(8-17)9(7-16)14(5,6)19-15/h9-10H,1-6H3/t9-,10-/m1/s1
InChIKeyLRANFVBZGVDDCM-NXEZZACHSA-N
XLogP3.17
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S,8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile?
The IUPAC name of (7S,8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile (CID 12987249) is (7S,8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile.
What is the SMILES notation for (7S,8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile?
The canonical SMILES for (7S,8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile is CC1(C)SC2([C@H](C#N)[C@H]1C#N)C(C)(C)C(=O)C2(C)C.
What is the InChIKey of (7S,8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile?
The InChIKey is LRANFVBZGVDDCM-NXEZZACHSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-12(2)11(18)13(3,4)15(12)10(8-17)9(7-16)14(5,6)19-15/h9-10H,1-6H3/t9-,10-/m1/s1.
What are the key properties of (7S,8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile?
(7S,8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile has a molecular weight of 276.40 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile is sourced from PubChem (CID 12987249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).