S-[2-(diethylamino)ethyl] 4-ethylbenzenecarbothioate

C15H23NOS — CID 23622353

IUPACS-[2-(diethylamino)ethyl] 4-ethylbenzenecarbothioate
SMILESCCc1ccc(C(=O)SCCN(CC)CC)cc1
InChIInChI=1S/C15H23NOS/c1-4-13-7-9-14(10-8-13)15(17)18-12-11-16(5-2)6-3/h7-10H,4-6,11-12H2,1-3H3
InChIKeyRTJAGYWHWLFRBA-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.46
Rot. Bonds7

About S-[2-(diethylamino)ethyl] 4-ethylbenzenecarbothioate

S-[2-(diethylamino)ethyl] 4-ethylbenzenecarbothioate (PubChem CID 23622353) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is S-[2-(diethylamino)ethyl] 4-ethylbenzenecarbothioate.

Molecular Properties

Compound NameS-[2-(diethylamino)ethyl] 4-ethylbenzenecarbothioate
PubChem CID23622353
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC NameS-[2-(diethylamino)ethyl] 4-ethylbenzenecarbothioate
SMILESCCc1ccc(C(=O)SCCN(CC)CC)cc1
InChIInChI=1S/C15H23NOS/c1-4-13-7-9-14(10-8-13)15(17)18-12-11-16(5-2)6-3/h7-10H,4-6,11-12H2,1-3H3
InChIKeyRTJAGYWHWLFRBA-UHFFFAOYSA-N
XLogP3.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-fluoro 4-ethylbenzenecarbothioate
CID 143241500
S-[2-(diethylamino)ethyl] 4-(5-hydroxypentylamino)benzenecarbothioate;phosphoric acid
CID 134119127
S-[4-(diethylamino)butyl] 4-(butylamino)benzenecarbothioate
CID 24835096
1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] benzene-1,4-dicarbothioate
CID 164846892
1-(4-ethylphenyl)-3-[ethyl(propyl)amino]-2,2-dimethylpropan-1-one
CID 153351230
S-carbamothioyl 4-ethylbenzenecarbothioate
CID 175301252
4-ethylbenzoyl iodide
CID 89147367
S-[3-(diethylamino)propyl] 3-methylbenzenecarbothioate
CID 23622342
2-(diethylamino)ethyl (1Z)-N-hydroxy-2-oxo-2-phenylethanimidothioate;hydrochloride
CID 13229205
2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate
CID 24835252
ethane;4-ethyl-N-hydroxybenzamide
CID 142831550
ethane;4-ethyl-N-propylbenzamide
CID 142831348

Frequently Asked Questions

What is the IUPAC name of S-[2-(diethylamino)ethyl] 4-ethylbenzenecarbothioate?
The IUPAC name of S-[2-(diethylamino)ethyl] 4-ethylbenzenecarbothioate (CID 23622353) is S-[2-(diethylamino)ethyl] 4-ethylbenzenecarbothioate.
What is the SMILES notation for S-[2-(diethylamino)ethyl] 4-ethylbenzenecarbothioate?
The canonical SMILES for S-[2-(diethylamino)ethyl] 4-ethylbenzenecarbothioate is CCc1ccc(C(=O)SCCN(CC)CC)cc1.
What is the InChIKey of S-[2-(diethylamino)ethyl] 4-ethylbenzenecarbothioate?
The InChIKey is RTJAGYWHWLFRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-4-13-7-9-14(10-8-13)15(17)18-12-11-16(5-2)6-3/h7-10H,4-6,11-12H2,1-3H3.
What are the key properties of S-[2-(diethylamino)ethyl] 4-ethylbenzenecarbothioate?
S-[2-(diethylamino)ethyl] 4-ethylbenzenecarbothioate has a molecular weight of 265.42 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(diethylamino)ethyl] 4-ethylbenzenecarbothioate is sourced from PubChem (CID 23622353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).