O-ethyl 2-benzyl-4,4-dimethylpentanethioate

C16H24OS — CID 56605697

IUPACO-ethyl 2-benzyl-4,4-dimethylpentanethioate
SMILESCCOC(=S)C(Cc1ccccc1)CC(C)(C)C
InChIInChI=1S/C16H24OS/c1-5-17-15(18)14(12-16(2,3)4)11-13-9-7-6-8-10-13/h6-10,14H,5,11-12H2,1-4H3
InChIKeyXHUMXZSCYOTBEJ-UHFFFAOYSA-N
MW264.43 g/mol
LogP4.65
Rot. Bonds5

About O-ethyl 2-benzyl-4,4-dimethylpentanethioate

O-ethyl 2-benzyl-4,4-dimethylpentanethioate (PubChem CID 56605697) has the molecular formula C16H24OS and a molecular weight of 264.43 g/mol. Its IUPAC name is O-ethyl 2-benzyl-4,4-dimethylpentanethioate.

Molecular Properties

Compound NameO-ethyl 2-benzyl-4,4-dimethylpentanethioate
PubChem CID56605697
Molecular FormulaC16H24OS
Molecular Weight264.43 g/mol
Exact Mass264.15
IUPAC NameO-ethyl 2-benzyl-4,4-dimethylpentanethioate
SMILESCCOC(=S)C(Cc1ccccc1)CC(C)(C)C
InChIInChI=1S/C16H24OS/c1-5-17-15(18)14(12-16(2,3)4)11-13-9-7-6-8-10-13/h6-10,14H,5,11-12H2,1-4H3
InChIKeyXHUMXZSCYOTBEJ-UHFFFAOYSA-N
XLogP4.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 129362859
3-benzylpentane-2-thione
CID 134507494
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
(2R)-2-benzyl-N-(3,3-dimethylbutyl)-4,4-dimethylpentanamide
CID 167585610
[(2S)-4,4-dimethyl-1-phenylpentan-2-yl]azanium
CID 140963970
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209

Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-benzyl-4,4-dimethylpentanethioate?
The IUPAC name of O-ethyl 2-benzyl-4,4-dimethylpentanethioate (CID 56605697) is O-ethyl 2-benzyl-4,4-dimethylpentanethioate.
What is the SMILES notation for O-ethyl 2-benzyl-4,4-dimethylpentanethioate?
The canonical SMILES for O-ethyl 2-benzyl-4,4-dimethylpentanethioate is CCOC(=S)C(Cc1ccccc1)CC(C)(C)C.
What is the InChIKey of O-ethyl 2-benzyl-4,4-dimethylpentanethioate?
The InChIKey is XHUMXZSCYOTBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24OS/c1-5-17-15(18)14(12-16(2,3)4)11-13-9-7-6-8-10-13/h6-10,14H,5,11-12H2,1-4H3.
What are the key properties of O-ethyl 2-benzyl-4,4-dimethylpentanethioate?
O-ethyl 2-benzyl-4,4-dimethylpentanethioate has a molecular weight of 264.43 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-benzyl-4,4-dimethylpentanethioate is sourced from PubChem (CID 56605697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).