S-phenyl 2,2-dichloro-3,3-dimethylpent-4-enethioate

C13H14Cl2OS — CID 13085115

IUPACS-phenyl 2,2-dichloro-3,3-dimethylpent-4-enethioate
SMILESC=CC(C)(C)C(Cl)(Cl)C(=O)Sc1ccccc1
InChIInChI=1S/C13H14Cl2OS/c1-4-12(2,3)13(14,15)11(16)17-10-8-6-5-7-9-10/h4-9H,1H2,2-3H3
InChIKeyCQILVPWDQLJUMB-UHFFFAOYSA-N
MW289.23 g/mol
LogP4.69
Rot. Bonds4

About S-phenyl 2,2-dichloro-3,3-dimethylpent-4-enethioate

S-phenyl 2,2-dichloro-3,3-dimethylpent-4-enethioate (PubChem CID 13085115) has the molecular formula C13H14Cl2OS and a molecular weight of 289.23 g/mol. Its IUPAC name is S-phenyl 2,2-dichloro-3,3-dimethylpent-4-enethioate.

Molecular Properties

Compound NameS-phenyl 2,2-dichloro-3,3-dimethylpent-4-enethioate
PubChem CID13085115
Molecular FormulaC13H14Cl2OS
Molecular Weight289.23 g/mol
Exact Mass288.01
IUPAC NameS-phenyl 2,2-dichloro-3,3-dimethylpent-4-enethioate
SMILESC=CC(C)(C)C(Cl)(Cl)C(=O)Sc1ccccc1
InChIInChI=1S/C13H14Cl2OS/c1-4-12(2,3)13(14,15)11(16)17-10-8-6-5-7-9-10/h4-9H,1H2,2-3H3
InChIKeyCQILVPWDQLJUMB-UHFFFAOYSA-N
XLogP4.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-phenyl 2,2-dichloro-3,3-dimethylpent-4-enethioate?
The IUPAC name of S-phenyl 2,2-dichloro-3,3-dimethylpent-4-enethioate (CID 13085115) is S-phenyl 2,2-dichloro-3,3-dimethylpent-4-enethioate.
What is the SMILES notation for S-phenyl 2,2-dichloro-3,3-dimethylpent-4-enethioate?
The canonical SMILES for S-phenyl 2,2-dichloro-3,3-dimethylpent-4-enethioate is C=CC(C)(C)C(Cl)(Cl)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 2,2-dichloro-3,3-dimethylpent-4-enethioate?
The InChIKey is CQILVPWDQLJUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2OS/c1-4-12(2,3)13(14,15)11(16)17-10-8-6-5-7-9-10/h4-9H,1H2,2-3H3.
What are the key properties of S-phenyl 2,2-dichloro-3,3-dimethylpent-4-enethioate?
S-phenyl 2,2-dichloro-3,3-dimethylpent-4-enethioate has a molecular weight of 289.23 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2,2-dichloro-3,3-dimethylpent-4-enethioate is sourced from PubChem (CID 13085115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).