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

C14H21NOS — CID 12987245

IUPAC(8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-8-carbonitrile
SMILESCC1(C)C[C@@H](C#N)C2(S1)C(C)(C)C(=O)C2(C)C
InChIInChI=1S/C14H21NOS/c1-11(2)7-9(8-15)14(17-11)12(3,4)10(16)13(14,5)6/h9H,7H2,1-6H3/t9-/m0/s1
InChIKeyBYQVXWGIVXEYBJ-VIFPVBQESA-N
MW251.39 g/mol
LogP3.42
Rot. Bonds

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

(8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-8-carbonitrile (PubChem CID 12987245) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is (8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-8-carbonitrile.

Molecular Properties

Compound Name(8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-8-carbonitrile
PubChem CID12987245
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name(8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-8-carbonitrile
SMILESCC1(C)C[C@@H](C#N)C2(S1)C(C)(C)C(=O)C2(C)C
InChIInChI=1S/C14H21NOS/c1-11(2)7-9(8-15)14(17-11)12(3,4)10(16)13(14,5)6/h9H,7H2,1-6H3/t9-/m0/s1
InChIKeyBYQVXWGIVXEYBJ-VIFPVBQESA-N
XLogP3.42
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7-carbonitrile
CID 171983585
(1S,2S,4R)-1-methyl-5-oxobicyclo[2.2.1]heptane-2-carbonitrile
CID 11804929
(1R,3aS,4R,6aS)-3-hydroxy-3a,6a-dimethyl-6-oxo-1,2,4,5-tetrahydropentalene-1,3,4-tricarbonitrile
CID 132648228
2,2-difluorocyclopropane-1-carbonitrile
CID 11672662
2,2-dimethylcyclopropane-1-carbonitrile;2,2-dimethylcyclopropane-1-carboxamide
CID 174496541
(1R,5S)-1,5-dimethyl-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6-carbonitrile
CID 11052196
(3S,5S)-4,4-dimethyl-2,6-dioxopiperidine-3,5-dicarbonitrile
CID 86309063
(1S,3R,6S,7R,8S)-1,3-dimethyl-2,5-dioxotricyclo[4.3.1.03,7]decane-8-carbonitrile
CID 177487888
cis-(1S,2R)-2-methyl-2-phenylcyclopropane-1-carbonitrile
CID 6427547
2-cyclobutyl-2-methylcyclopropane-1-carbonitrile
CID 116841940
1-cyclopentyl-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile
CID 117023149
5,5-dimethyl-2-oxooxane-3-carbonitrile
CID 134893660

Frequently Asked Questions

What is the IUPAC name of (8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-8-carbonitrile?
The IUPAC name of (8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-8-carbonitrile (CID 12987245) is (8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-8-carbonitrile.
What is the SMILES notation for (8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-8-carbonitrile?
The canonical SMILES for (8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-8-carbonitrile is CC1(C)C[C@@H](C#N)C2(S1)C(C)(C)C(=O)C2(C)C.
What is the InChIKey of (8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-8-carbonitrile?
The InChIKey is BYQVXWGIVXEYBJ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H21NOS/c1-11(2)7-9(8-15)14(17-11)12(3,4)10(16)13(14,5)6/h9H,7H2,1-6H3/t9-/m0/s1.
What are the key properties of (8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-8-carbonitrile?
(8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-8-carbonitrile has a molecular weight of 251.39 g/mol, XLogP of 3.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-8-carbonitrile is sourced from PubChem (CID 12987245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).