S-[(E)-4,4-dimethylpent-1-enyl] 2,2-dimethylpropanethioate

C12H22OS — CID 135275198

IUPACS-[(E)-4,4-dimethylpent-1-enyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C/C=C/SC(=O)C(C)(C)C
InChIInChI=1S/C12H22OS/c1-11(2,3)8-7-9-14-10(13)12(4,5)6/h7,9H,8H2,1-6H3/b9-7+
InChIKeyFELIBJVERJFNQK-VQHVLOKHSA-N
MW214.37 g/mol
LogP4.24
Rot. Bonds2

About S-[(E)-4,4-dimethylpent-1-enyl] 2,2-dimethylpropanethioate

S-[(E)-4,4-dimethylpent-1-enyl] 2,2-dimethylpropanethioate (PubChem CID 135275198) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is S-[(E)-4,4-dimethylpent-1-enyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[(E)-4,4-dimethylpent-1-enyl] 2,2-dimethylpropanethioate
PubChem CID135275198
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC NameS-[(E)-4,4-dimethylpent-1-enyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C/C=C/SC(=O)C(C)(C)C
InChIInChI=1S/C12H22OS/c1-11(2,3)8-7-9-14-10(13)12(4,5)6/h7,9H,8H2,1-6H3/b9-7+
InChIKeyFELIBJVERJFNQK-VQHVLOKHSA-N
XLogP4.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(E)-4,4-dimethylpent-1-enyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[(E)-4,4-dimethylpent-1-enyl] 2,2-dimethylpropanethioate (CID 135275198) is S-[(E)-4,4-dimethylpent-1-enyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[(E)-4,4-dimethylpent-1-enyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[(E)-4,4-dimethylpent-1-enyl] 2,2-dimethylpropanethioate is CC(C)(C)C/C=C/SC(=O)C(C)(C)C.
What is the InChIKey of S-[(E)-4,4-dimethylpent-1-enyl] 2,2-dimethylpropanethioate?
The InChIKey is FELIBJVERJFNQK-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H22OS/c1-11(2,3)8-7-9-14-10(13)12(4,5)6/h7,9H,8H2,1-6H3/b9-7+.
What are the key properties of S-[(E)-4,4-dimethylpent-1-enyl] 2,2-dimethylpropanethioate?
S-[(E)-4,4-dimethylpent-1-enyl] 2,2-dimethylpropanethioate has a molecular weight of 214.37 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-4,4-dimethylpent-1-enyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 135275198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).