S-ethyl 5-chloro-3,3-dimethyl-5-phenylpentanethioate

C15H21ClOS — CID 88671945

IUPACS-ethyl 5-chloro-3,3-dimethyl-5-phenylpentanethioate
SMILESCCSC(=O)CC(C)(C)CC(Cl)c1ccccc1
InChIInChI=1S/C15H21ClOS/c1-4-18-14(17)11-15(2,3)10-13(16)12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3
InChIKeyIBLNFOAKGPMKIL-UHFFFAOYSA-N
MW284.85 g/mol
LogP5.05
Rot. Bonds6

About S-ethyl 5-chloro-3,3-dimethyl-5-phenylpentanethioate

S-ethyl 5-chloro-3,3-dimethyl-5-phenylpentanethioate (PubChem CID 88671945) has the molecular formula C15H21ClOS and a molecular weight of 284.85 g/mol. Its IUPAC name is S-ethyl 5-chloro-3,3-dimethyl-5-phenylpentanethioate.

Molecular Properties

Compound NameS-ethyl 5-chloro-3,3-dimethyl-5-phenylpentanethioate
PubChem CID88671945
Molecular FormulaC15H21ClOS
Molecular Weight284.85 g/mol
Exact Mass284.10
IUPAC NameS-ethyl 5-chloro-3,3-dimethyl-5-phenylpentanethioate
SMILESCCSC(=O)CC(C)(C)CC(Cl)c1ccccc1
InChIInChI=1S/C15H21ClOS/c1-4-18-14(17)11-15(2,3)10-13(16)12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3
InChIKeyIBLNFOAKGPMKIL-UHFFFAOYSA-N
XLogP5.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.85
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-methyl-4-phenylbutan-2-ol
CID 174946431
(4-chloro-2-methyl-4-phenylbutan-2-yl)silane
CID 173111800
5-amino-3,3-dimethyl-5-phenylpentanamide
CID 62933322
S-ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 11096246
3-chloro-3-phenylpropanoic acid
CID 22742526
4,4-dimethyl-1,2-diphenylpentan-1-one
CID 78133328
S-ethyl 3-benzamido-3-phenylpropanethioate
CID 11758800
[1-(3,3-dimethyl-1-phenylbutyl)peroxy-3,3-dimethylbutyl]benzene
CID 149433737
1-hydroxy-4,4-dimethyl-1-phenylpentan-2-one
CID 58128890
N-butyl-2-chloro-N-cyclopropyl-2-phenylacetamide
CID 60950057
(2S)-2-chloro-N-[(2S)-2-chloro-2-phenylethyl]-N-methyl-2-phenylethanamine
CID 97292301
2,2,4-trichloro-4-phenyl-N-propylbutan-1-imine
CID 134895284

Frequently Asked Questions

What is the IUPAC name of S-ethyl 5-chloro-3,3-dimethyl-5-phenylpentanethioate?
The IUPAC name of S-ethyl 5-chloro-3,3-dimethyl-5-phenylpentanethioate (CID 88671945) is S-ethyl 5-chloro-3,3-dimethyl-5-phenylpentanethioate.
What is the SMILES notation for S-ethyl 5-chloro-3,3-dimethyl-5-phenylpentanethioate?
The canonical SMILES for S-ethyl 5-chloro-3,3-dimethyl-5-phenylpentanethioate is CCSC(=O)CC(C)(C)CC(Cl)c1ccccc1.
What is the InChIKey of S-ethyl 5-chloro-3,3-dimethyl-5-phenylpentanethioate?
The InChIKey is IBLNFOAKGPMKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClOS/c1-4-18-14(17)11-15(2,3)10-13(16)12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3.
What are the key properties of S-ethyl 5-chloro-3,3-dimethyl-5-phenylpentanethioate?
S-ethyl 5-chloro-3,3-dimethyl-5-phenylpentanethioate has a molecular weight of 284.85 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 5-chloro-3,3-dimethyl-5-phenylpentanethioate is sourced from PubChem (CID 88671945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).