S-(7-oxocyclohepta-1,3,5-trien-1-yl) N,N-dimethylcarbamothioate

C10H11NO2S — CID 122232724

IUPACS-(7-oxocyclohepta-1,3,5-trien-1-yl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1cccccc1=O
InChIInChI=1S/C10H11NO2S/c1-11(2)10(13)14-9-7-5-3-4-6-8(9)12/h3-7H,1-2H3
InChIKeyNMPNTGFZHZGMDV-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.82
Rot. Bonds1

About S-(7-oxocyclohepta-1,3,5-trien-1-yl) N,N-dimethylcarbamothioate

S-(7-oxocyclohepta-1,3,5-trien-1-yl) N,N-dimethylcarbamothioate (PubChem CID 122232724) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is S-(7-oxocyclohepta-1,3,5-trien-1-yl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-(7-oxocyclohepta-1,3,5-trien-1-yl) N,N-dimethylcarbamothioate
PubChem CID122232724
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC NameS-(7-oxocyclohepta-1,3,5-trien-1-yl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1cccccc1=O
InChIInChI=1S/C10H11NO2S/c1-11(2)10(13)14-9-7-5-3-4-6-8(9)12/h3-7H,1-2H3
InChIKeyNMPNTGFZHZGMDV-UHFFFAOYSA-N
XLogP1.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(7-oxocyclohepta-1,3,5-trien-1-yl) N,N-dimethylcarbamothioate?
The IUPAC name of S-(7-oxocyclohepta-1,3,5-trien-1-yl) N,N-dimethylcarbamothioate (CID 122232724) is S-(7-oxocyclohepta-1,3,5-trien-1-yl) N,N-dimethylcarbamothioate.
What is the SMILES notation for S-(7-oxocyclohepta-1,3,5-trien-1-yl) N,N-dimethylcarbamothioate?
The canonical SMILES for S-(7-oxocyclohepta-1,3,5-trien-1-yl) N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1cccccc1=O.
What is the InChIKey of S-(7-oxocyclohepta-1,3,5-trien-1-yl) N,N-dimethylcarbamothioate?
The InChIKey is NMPNTGFZHZGMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-11(2)10(13)14-9-7-5-3-4-6-8(9)12/h3-7H,1-2H3.
What are the key properties of S-(7-oxocyclohepta-1,3,5-trien-1-yl) N,N-dimethylcarbamothioate?
S-(7-oxocyclohepta-1,3,5-trien-1-yl) N,N-dimethylcarbamothioate has a molecular weight of 209.27 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(7-oxocyclohepta-1,3,5-trien-1-yl) N,N-dimethylcarbamothioate is sourced from PubChem (CID 122232724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).