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

C13H16N2OS — CID 23246945

IUPAC(7R,8S)-1,1,3,3-tetramethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile
SMILESCC1(C)C(=O)C(C)(C)C12SC[C@@H](C#N)[C@H]2C#N
InChIInChI=1S/C13H16N2OS/c1-11(2)10(16)12(3,4)13(11)9(6-15)8(5-14)7-17-13/h8-9H,7H2,1-4H3/t8-,9-/m1/s1
InChIKeyDSRXGNDDJREJCL-RKDXNWHRSA-N
MW248.35 g/mol
LogP2.39
Rot. Bonds

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

(7R,8S)-1,1,3,3-tetramethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile (PubChem CID 23246945) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is (7R,8S)-1,1,3,3-tetramethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile.

Molecular Properties

Compound Name(7R,8S)-1,1,3,3-tetramethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile
PubChem CID23246945
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name(7R,8S)-1,1,3,3-tetramethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile
SMILESCC1(C)C(=O)C(C)(C)C12SC[C@@H](C#N)[C@H]2C#N
InChIInChI=1S/C13H16N2OS/c1-11(2)10(16)12(3,4)13(11)9(6-15)8(5-14)7-17-13/h8-9H,7H2,1-4H3/t8-,9-/m1/s1
InChIKeyDSRXGNDDJREJCL-RKDXNWHRSA-N
XLogP2.39
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7R,8S)-1,1,3,3-tetramethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile?
The IUPAC name of (7R,8S)-1,1,3,3-tetramethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile (CID 23246945) is (7R,8S)-1,1,3,3-tetramethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile.
What is the SMILES notation for (7R,8S)-1,1,3,3-tetramethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile?
The canonical SMILES for (7R,8S)-1,1,3,3-tetramethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile is CC1(C)C(=O)C(C)(C)C12SC[C@@H](C#N)[C@H]2C#N.
What is the InChIKey of (7R,8S)-1,1,3,3-tetramethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile?
The InChIKey is DSRXGNDDJREJCL-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-11(2)10(16)12(3,4)13(11)9(6-15)8(5-14)7-17-13/h8-9H,7H2,1-4H3/t8-,9-/m1/s1.
What are the key properties of (7R,8S)-1,1,3,3-tetramethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile?
(7R,8S)-1,1,3,3-tetramethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile has a molecular weight of 248.35 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S)-1,1,3,3-tetramethyl-2-oxo-5-thiaspiro[3.4]octane-7,8-dicarbonitrile is sourced from PubChem (CID 23246945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).