8-tert-butyl-4-(3-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one

C19H27NOS — CID 748011

IUPAC8-tert-butyl-4-(3-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one
SMILESCc1cccc(N2C(=O)CSC23CCC(C(C)(C)C)CC3)c1
InChIInChI=1S/C19H27NOS/c1-14-6-5-7-16(12-14)20-17(21)13-22-19(20)10-8-15(9-11-19)18(2,3)4/h5-7,12,15H,8-11,13H2,1-4H3
InChIKeyUFTKKYORUVESDT-UHFFFAOYSA-N
MW317.50 g/mol
LogP5.01
Rot. Bonds1

About 8-tert-butyl-4-(3-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one

8-tert-butyl-4-(3-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one (PubChem CID 748011) has the molecular formula C19H27NOS and a molecular weight of 317.50 g/mol. Its IUPAC name is 8-tert-butyl-4-(3-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-tert-butyl-4-(3-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one
PubChem CID748011
Molecular FormulaC19H27NOS
Molecular Weight317.50 g/mol
Exact Mass317.18
IUPAC Name8-tert-butyl-4-(3-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one
SMILESCc1cccc(N2C(=O)CSC23CCC(C(C)(C)C)CC3)c1
InChIInChI=1S/C19H27NOS/c1-14-6-5-7-16(12-14)20-17(21)13-22-19(20)10-8-15(9-11-19)18(2,3)4/h5-7,12,15H,8-11,13H2,1-4H3
InChIKeyUFTKKYORUVESDT-UHFFFAOYSA-N
XLogP5.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4-(3-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one?
The IUPAC name of 8-tert-butyl-4-(3-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one (CID 748011) is 8-tert-butyl-4-(3-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-tert-butyl-4-(3-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one?
The canonical SMILES for 8-tert-butyl-4-(3-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one is Cc1cccc(N2C(=O)CSC23CCC(C(C)(C)C)CC3)c1.
What is the InChIKey of 8-tert-butyl-4-(3-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one?
The InChIKey is UFTKKYORUVESDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NOS/c1-14-6-5-7-16(12-14)20-17(21)13-22-19(20)10-8-15(9-11-19)18(2,3)4/h5-7,12,15H,8-11,13H2,1-4H3.
What are the key properties of 8-tert-butyl-4-(3-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one?
8-tert-butyl-4-(3-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one has a molecular weight of 317.50 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-4-(3-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one is sourced from PubChem (CID 748011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).