S-(4-chlorophenyl) 2-methylprop-2-enethioate

C10H9ClOS — CID 23079058

IUPACS-(4-chlorophenyl) 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)Sc1ccc(Cl)cc1
InChIInChI=1S/C10H9ClOS/c1-7(2)10(12)13-9-5-3-8(11)4-6-9/h3-6H,1H2,2H3
InChIKeyXQZYILDYUOVFGC-UHFFFAOYSA-N
MW212.70 g/mol
LogP3.53
Rot. Bonds2

About S-(4-chlorophenyl) 2-methylprop-2-enethioate

S-(4-chlorophenyl) 2-methylprop-2-enethioate (PubChem CID 23079058) has the molecular formula C10H9ClOS and a molecular weight of 212.70 g/mol. Its IUPAC name is S-(4-chlorophenyl) 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-(4-chlorophenyl) 2-methylprop-2-enethioate
PubChem CID23079058
Molecular FormulaC10H9ClOS
Molecular Weight212.70 g/mol
Exact Mass212.01
IUPAC NameS-(4-chlorophenyl) 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)Sc1ccc(Cl)cc1
InChIInChI=1S/C10H9ClOS/c1-7(2)10(12)13-9-5-3-8(11)4-6-9/h3-6H,1H2,2H3
InChIKeyXQZYILDYUOVFGC-UHFFFAOYSA-N
XLogP3.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.70
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(4-chlorophenyl) 2-methylprop-2-enethioate?
The IUPAC name of S-(4-chlorophenyl) 2-methylprop-2-enethioate (CID 23079058) is S-(4-chlorophenyl) 2-methylprop-2-enethioate.
What is the SMILES notation for S-(4-chlorophenyl) 2-methylprop-2-enethioate?
The canonical SMILES for S-(4-chlorophenyl) 2-methylprop-2-enethioate is C=C(C)C(=O)Sc1ccc(Cl)cc1.
What is the InChIKey of S-(4-chlorophenyl) 2-methylprop-2-enethioate?
The InChIKey is XQZYILDYUOVFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClOS/c1-7(2)10(12)13-9-5-3-8(11)4-6-9/h3-6H,1H2,2H3.
What are the key properties of S-(4-chlorophenyl) 2-methylprop-2-enethioate?
S-(4-chlorophenyl) 2-methylprop-2-enethioate has a molecular weight of 212.70 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorophenyl) 2-methylprop-2-enethioate is sourced from PubChem (CID 23079058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).