S-benzyl 2-(diethylamino)-2-phenylethanethioate

C19H23NOS — CID 10403327

IUPACS-benzyl 2-(diethylamino)-2-phenylethanethioate
SMILESCCN(CC)C(C(=O)SCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H23NOS/c1-3-20(4-2)18(17-13-9-6-10-14-17)19(21)22-15-16-11-7-5-8-12-16/h5-14,18H,3-4,15H2,1-2H3
InChIKeyLTEMJBKGCMRCEA-UHFFFAOYSA-N
MW313.47 g/mol
LogP4.53
Rot. Bonds7

About S-benzyl 2-(diethylamino)-2-phenylethanethioate

S-benzyl 2-(diethylamino)-2-phenylethanethioate (PubChem CID 10403327) has the molecular formula C19H23NOS and a molecular weight of 313.47 g/mol. Its IUPAC name is S-benzyl 2-(diethylamino)-2-phenylethanethioate.

Molecular Properties

Compound NameS-benzyl 2-(diethylamino)-2-phenylethanethioate
PubChem CID10403327
Molecular FormulaC19H23NOS
Molecular Weight313.47 g/mol
Exact Mass313.15
IUPAC NameS-benzyl 2-(diethylamino)-2-phenylethanethioate
SMILESCCN(CC)C(C(=O)SCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H23NOS/c1-3-20(4-2)18(17-13-9-6-10-14-17)19(21)22-15-16-11-7-5-8-12-16/h5-14,18H,3-4,15H2,1-2H3
InChIKeyLTEMJBKGCMRCEA-UHFFFAOYSA-N
XLogP4.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 54.53
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-benzyl 2-(diethylamino)-2-phenylethanethioate?
The IUPAC name of S-benzyl 2-(diethylamino)-2-phenylethanethioate (CID 10403327) is S-benzyl 2-(diethylamino)-2-phenylethanethioate.
What is the SMILES notation for S-benzyl 2-(diethylamino)-2-phenylethanethioate?
The canonical SMILES for S-benzyl 2-(diethylamino)-2-phenylethanethioate is CCN(CC)C(C(=O)SCc1ccccc1)c1ccccc1.
What is the InChIKey of S-benzyl 2-(diethylamino)-2-phenylethanethioate?
The InChIKey is LTEMJBKGCMRCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NOS/c1-3-20(4-2)18(17-13-9-6-10-14-17)19(21)22-15-16-11-7-5-8-12-16/h5-14,18H,3-4,15H2,1-2H3.
What are the key properties of S-benzyl 2-(diethylamino)-2-phenylethanethioate?
S-benzyl 2-(diethylamino)-2-phenylethanethioate has a molecular weight of 313.47 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl 2-(diethylamino)-2-phenylethanethioate is sourced from PubChem (CID 10403327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).