S-[4-(dimethylamino)phenyl] ethanethioate

C10H13NOS — CID 15182867

IUPACS-[4-(dimethylamino)phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(N(C)C)cc1
InChIInChI=1S/C10H13NOS/c1-8(12)13-10-6-4-9(5-7-10)11(2)3/h4-7H,1-3H3
InChIKeyZAIIUCDHIPAJGM-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.39
Rot. Bonds2

About S-[4-(dimethylamino)phenyl] ethanethioate

S-[4-(dimethylamino)phenyl] ethanethioate (PubChem CID 15182867) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is S-[4-(dimethylamino)phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(dimethylamino)phenyl] ethanethioate
PubChem CID15182867
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC NameS-[4-(dimethylamino)phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(N(C)C)cc1
InChIInChI=1S/C10H13NOS/c1-8(12)13-10-6-4-9(5-7-10)11(2)3/h4-7H,1-3H3
InChIKeyZAIIUCDHIPAJGM-UHFFFAOYSA-N
XLogP2.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.39
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-[4-(dimethylamino)phenyl] ethanethioate?
The IUPAC name of S-[4-(dimethylamino)phenyl] ethanethioate (CID 15182867) is S-[4-(dimethylamino)phenyl] ethanethioate.
What is the SMILES notation for S-[4-(dimethylamino)phenyl] ethanethioate?
The canonical SMILES for S-[4-(dimethylamino)phenyl] ethanethioate is CC(=O)Sc1ccc(N(C)C)cc1.
What is the InChIKey of S-[4-(dimethylamino)phenyl] ethanethioate?
The InChIKey is ZAIIUCDHIPAJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c1-8(12)13-10-6-4-9(5-7-10)11(2)3/h4-7H,1-3H3.
What are the key properties of S-[4-(dimethylamino)phenyl] ethanethioate?
S-[4-(dimethylamino)phenyl] ethanethioate has a molecular weight of 195.29 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(dimethylamino)phenyl] ethanethioate is sourced from PubChem (CID 15182867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).