S-phenyl 4-methylpent-3-enethioate

C12H14OS — CID 549689

IUPACS-phenyl 4-methylpent-3-enethioate
SMILESCC(C)=CCC(=O)Sc1ccccc1
InChIInChI=1S/C12H14OS/c1-10(2)8-9-12(13)14-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyBUTWIHUHJUAXAB-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.66
Rot. Bonds3

About S-phenyl 4-methylpent-3-enethioate

S-phenyl 4-methylpent-3-enethioate (PubChem CID 549689) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is S-phenyl 4-methylpent-3-enethioate.

Molecular Properties

Compound NameS-phenyl 4-methylpent-3-enethioate
PubChem CID549689
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC NameS-phenyl 4-methylpent-3-enethioate
SMILESCC(C)=CCC(=O)Sc1ccccc1
InChIInChI=1S/C12H14OS/c1-10(2)8-9-12(13)14-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyBUTWIHUHJUAXAB-UHFFFAOYSA-N
XLogP3.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 4-methylpent-3-enethioate?
The IUPAC name of S-phenyl 4-methylpent-3-enethioate (CID 549689) is S-phenyl 4-methylpent-3-enethioate.
What is the SMILES notation for S-phenyl 4-methylpent-3-enethioate?
The canonical SMILES for S-phenyl 4-methylpent-3-enethioate is CC(C)=CCC(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 4-methylpent-3-enethioate?
The InChIKey is BUTWIHUHJUAXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-10(2)8-9-12(13)14-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3.
What are the key properties of S-phenyl 4-methylpent-3-enethioate?
S-phenyl 4-methylpent-3-enethioate has a molecular weight of 206.31 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 4-methylpent-3-enethioate is sourced from PubChem (CID 549689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).