S-butyl 2-(diethylamino)-3-phenylpropanethioate

C17H27NOS — CID 10637505

IUPACS-butyl 2-(diethylamino)-3-phenylpropanethioate
SMILESCCCCSC(=O)C(Cc1ccccc1)N(CC)CC
InChIInChI=1S/C17H27NOS/c1-4-7-13-20-17(19)16(18(5-2)6-3)14-15-11-9-8-10-12-15/h8-12,16H,4-7,13-14H2,1-3H3
InChIKeyDSFVLHASUZXJQN-UHFFFAOYSA-N
MW293.48 g/mol
LogP4.00
Rot. Bonds9

About S-butyl 2-(diethylamino)-3-phenylpropanethioate

S-butyl 2-(diethylamino)-3-phenylpropanethioate (PubChem CID 10637505) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is S-butyl 2-(diethylamino)-3-phenylpropanethioate.

Molecular Properties

Compound NameS-butyl 2-(diethylamino)-3-phenylpropanethioate
PubChem CID10637505
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC NameS-butyl 2-(diethylamino)-3-phenylpropanethioate
SMILESCCCCSC(=O)C(Cc1ccccc1)N(CC)CC
InChIInChI=1S/C17H27NOS/c1-4-7-13-20-17(19)16(18(5-2)6-3)14-15-11-9-8-10-12-15/h8-12,16H,4-7,13-14H2,1-3H3
InChIKeyDSFVLHASUZXJQN-UHFFFAOYSA-N
XLogP4.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-butyl 2-(diethylamino)-3-phenylpropanethioate?
The IUPAC name of S-butyl 2-(diethylamino)-3-phenylpropanethioate (CID 10637505) is S-butyl 2-(diethylamino)-3-phenylpropanethioate.
What is the SMILES notation for S-butyl 2-(diethylamino)-3-phenylpropanethioate?
The canonical SMILES for S-butyl 2-(diethylamino)-3-phenylpropanethioate is CCCCSC(=O)C(Cc1ccccc1)N(CC)CC.
What is the InChIKey of S-butyl 2-(diethylamino)-3-phenylpropanethioate?
The InChIKey is DSFVLHASUZXJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-4-7-13-20-17(19)16(18(5-2)6-3)14-15-11-9-8-10-12-15/h8-12,16H,4-7,13-14H2,1-3H3.
What are the key properties of S-butyl 2-(diethylamino)-3-phenylpropanethioate?
S-butyl 2-(diethylamino)-3-phenylpropanethioate has a molecular weight of 293.48 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl 2-(diethylamino)-3-phenylpropanethioate is sourced from PubChem (CID 10637505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).