S-(diethylaminomethyl) 2-phenylethanethioate

C13H19NOS — CID 10376882

IUPACS-(diethylaminomethyl) 2-phenylethanethioate
SMILESCCN(CC)CSC(=O)Cc1ccccc1
InChIInChI=1S/C13H19NOS/c1-3-14(4-2)11-16-13(15)10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyWZDMWGIKRSQTGI-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.79
Rot. Bonds6

About S-(diethylaminomethyl) 2-phenylethanethioate

S-(diethylaminomethyl) 2-phenylethanethioate (PubChem CID 10376882) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is S-(diethylaminomethyl) 2-phenylethanethioate.

Molecular Properties

Compound NameS-(diethylaminomethyl) 2-phenylethanethioate
PubChem CID10376882
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC NameS-(diethylaminomethyl) 2-phenylethanethioate
SMILESCCN(CC)CSC(=O)Cc1ccccc1
InChIInChI=1S/C13H19NOS/c1-3-14(4-2)11-16-13(15)10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyWZDMWGIKRSQTGI-UHFFFAOYSA-N
XLogP2.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(diethylaminomethyl) 2-phenylethanethioate?
The IUPAC name of S-(diethylaminomethyl) 2-phenylethanethioate (CID 10376882) is S-(diethylaminomethyl) 2-phenylethanethioate.
What is the SMILES notation for S-(diethylaminomethyl) 2-phenylethanethioate?
The canonical SMILES for S-(diethylaminomethyl) 2-phenylethanethioate is CCN(CC)CSC(=O)Cc1ccccc1.
What is the InChIKey of S-(diethylaminomethyl) 2-phenylethanethioate?
The InChIKey is WZDMWGIKRSQTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-3-14(4-2)11-16-13(15)10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3.
What are the key properties of S-(diethylaminomethyl) 2-phenylethanethioate?
S-(diethylaminomethyl) 2-phenylethanethioate has a molecular weight of 237.37 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(diethylaminomethyl) 2-phenylethanethioate is sourced from PubChem (CID 10376882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).