S-(4-ethenylphenyl) 2-methylpropanethioate

C12H14OS — CID 139751959

IUPACS-(4-ethenylphenyl) 2-methylpropanethioate
SMILESC=Cc1ccc(SC(=O)C(C)C)cc1
InChIInChI=1S/C12H14OS/c1-4-10-5-7-11(8-6-10)14-12(13)9(2)3/h4-9H,1H2,2-3H3
InChIKeyHPGGMMDRBBRVKZ-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.60
Rot. Bonds3

About S-(4-ethenylphenyl) 2-methylpropanethioate

S-(4-ethenylphenyl) 2-methylpropanethioate (PubChem CID 139751959) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is S-(4-ethenylphenyl) 2-methylpropanethioate.

Molecular Properties

Compound NameS-(4-ethenylphenyl) 2-methylpropanethioate
PubChem CID139751959
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC NameS-(4-ethenylphenyl) 2-methylpropanethioate
SMILESC=Cc1ccc(SC(=O)C(C)C)cc1
InChIInChI=1S/C12H14OS/c1-4-10-5-7-11(8-6-10)14-12(13)9(2)3/h4-9H,1H2,2-3H3
InChIKeyHPGGMMDRBBRVKZ-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-ethenylphenyl) carbamodithioate
CID 87497849
1,4-bis(ethenyl)benzene;urea
CID 18766675
4-ethenylphenol;propan-2-ol
CID 159910746
1-(4-ethenylphenyl)propan-2-one
CID 70398942
1-ethenyl-4-hydroxysulfanylbenzene;2-methylpropan-2-ol
CID 142446449
2-[(4-ethenylphenyl)methylsulfanyl]propanoic acid
CID 21475697
S-(4-methylphenyl) (2R,3S)-2-bromo-3-hydroxybutanethioate
CID 23634809
1-ethenyl-4-[(4-ethenylphenyl)trisulfanyl]benzene
CID 141234913
S-(4-formylphenyl) 2,3-dimethylbutanethioate;toluene
CID 144561438
but-3-en-2-yl 4-ethenylbenzoate
CID 171922207
(4-ethenylphenyl) acetate;oxophosphane
CID 175041738
ethane;4-ethenylbenzaldehyde;methanol
CID 145257889

Frequently Asked Questions

What is the IUPAC name of S-(4-ethenylphenyl) 2-methylpropanethioate?
The IUPAC name of S-(4-ethenylphenyl) 2-methylpropanethioate (CID 139751959) is S-(4-ethenylphenyl) 2-methylpropanethioate.
What is the SMILES notation for S-(4-ethenylphenyl) 2-methylpropanethioate?
The canonical SMILES for S-(4-ethenylphenyl) 2-methylpropanethioate is C=Cc1ccc(SC(=O)C(C)C)cc1.
What is the InChIKey of S-(4-ethenylphenyl) 2-methylpropanethioate?
The InChIKey is HPGGMMDRBBRVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-4-10-5-7-11(8-6-10)14-12(13)9(2)3/h4-9H,1H2,2-3H3.
What are the key properties of S-(4-ethenylphenyl) 2-methylpropanethioate?
S-(4-ethenylphenyl) 2-methylpropanethioate has a molecular weight of 206.31 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-ethenylphenyl) 2-methylpropanethioate is sourced from PubChem (CID 139751959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).