1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7-carbonitrile

C14H21NOS — CID 171983585

IUPAC1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7-carbonitrile
SMILESCC1(C)SC2(CC1C#N)C(C)(C)C(=O)C2(C)C
InChIInChI=1S/C14H21NOS/c1-11(2)10(16)12(3,4)14(11)7-9(8-15)13(5,6)17-14/h9H,7H2,1-6H3
InChIKeyKMNCEHOYMSTOMB-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.42
Rot. Bonds

About 1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7-carbonitrile

1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7-carbonitrile (PubChem CID 171983585) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7-carbonitrile.

Molecular Properties

Compound Name1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7-carbonitrile
PubChem CID171983585
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7-carbonitrile
SMILESCC1(C)SC2(CC1C#N)C(C)(C)C(=O)C2(C)C
InChIInChI=1S/C14H21NOS/c1-11(2)10(16)12(3,4)14(11)7-9(8-15)13(5,6)17-14/h9H,7H2,1-6H3
InChIKeyKMNCEHOYMSTOMB-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7-carbonitrile?
The IUPAC name of 1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7-carbonitrile (CID 171983585) is 1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7-carbonitrile.
What is the SMILES notation for 1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7-carbonitrile?
The canonical SMILES for 1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7-carbonitrile is CC1(C)SC2(CC1C#N)C(C)(C)C(=O)C2(C)C.
What is the InChIKey of 1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7-carbonitrile?
The InChIKey is KMNCEHOYMSTOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-11(2)10(16)12(3,4)14(11)7-9(8-15)13(5,6)17-14/h9H,7H2,1-6H3.
What are the key properties of 1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7-carbonitrile?
1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7-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 1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7-carbonitrile is sourced from PubChem (CID 171983585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).