8-(4-methylphenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione

C13H13NO4S — CID 1216099

IUPAC8-(4-methylphenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(C2OCC3(CO2)SC(=O)NC3=O)cc1
InChIInChI=1S/C13H13NO4S/c1-8-2-4-9(5-3-8)10-17-6-13(7-18-10)11(15)14-12(16)19-13/h2-5,10H,6-7H2,1H3,(H,14,15,16)
InChIKeyBTNGLSUCHZLBNS-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.76
Rot. Bonds1

About 8-(4-methylphenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione

8-(4-methylphenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione (PubChem CID 1216099) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 8-(4-methylphenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-(4-methylphenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione
PubChem CID1216099
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name8-(4-methylphenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(C2OCC3(CO2)SC(=O)NC3=O)cc1
InChIInChI=1S/C13H13NO4S/c1-8-2-4-9(5-3-8)10-17-6-13(7-18-10)11(15)14-12(16)19-13/h2-5,10H,6-7H2,1H3,(H,14,15,16)
InChIKeyBTNGLSUCHZLBNS-UHFFFAOYSA-N
XLogP1.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-[5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]ethanone
CID 13103206
2-imino-8-phenyl-7,9-dioxa-1-thia-3-azaspiro[4.5]decan-4-one
CID 137346494
5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxepane
CID 139546677
sodium [5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]methyl sulfate
CID 23683539
4-[3-(4-hydroxyphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]phenol
CID 10688797
2-amino-8-[4-(diethylamino)phenyl]-7,9-dioxa-1-thia-3-azaspiro[4.5]dec-2-en-4-one
CID 3770587
2-(4-methylphenyl)-5-phenyl-1,3-dioxane
CID 144692145
2,2-bis(hydroxymethyl)propane-1,3-diol;hydron;[5-(hydroxymethyl)-2-(4-methylphenyl)-1,3-dioxan-5-yl]methanol;4-methylbenzaldehyde
CID 160863528
2-(4-chlorophenyl)-5-methyl-5-nitro-1,3-dioxane
CID 23884
2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-dioxolane
CID 19989572
4-methyl-5-(4-methylphenyl)-1,3-thiazolidin-2-one
CID 13092662
5-(4-methylphenyl)-2-propan-2-ylideneoxolan-3-one
CID 23250317

Frequently Asked Questions

What is the IUPAC name of 8-(4-methylphenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-(4-methylphenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione (CID 1216099) is 8-(4-methylphenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-(4-methylphenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-(4-methylphenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione is Cc1ccc(C2OCC3(CO2)SC(=O)NC3=O)cc1.
What is the InChIKey of 8-(4-methylphenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione?
The InChIKey is BTNGLSUCHZLBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-8-2-4-9(5-3-8)10-17-6-13(7-18-10)11(15)14-12(16)19-13/h2-5,10H,6-7H2,1H3,(H,14,15,16).
What are the key properties of 8-(4-methylphenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione?
8-(4-methylphenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione has a molecular weight of 279.32 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylphenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 1216099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).