S-[3-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methylprop-2-enethioate

C14H14O2S2 — CID 23503949

IUPACS-[3-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)Sc1cccc(SC(=O)C(=C)C)c1
InChIInChI=1S/C14H14O2S2/c1-9(2)13(15)17-11-6-5-7-12(8-11)18-14(16)10(3)4/h5-8H,1,3H2,2,4H3
InChIKeyPJAMMUGUSNMNBY-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.08
Rot. Bonds4

About S-[3-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methylprop-2-enethioate

S-[3-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methylprop-2-enethioate (PubChem CID 23503949) has the molecular formula C14H14O2S2 and a molecular weight of 278.40 g/mol. Its IUPAC name is S-[3-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[3-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methylprop-2-enethioate
PubChem CID23503949
Molecular FormulaC14H14O2S2
Molecular Weight278.40 g/mol
Exact Mass278.04
IUPAC NameS-[3-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)Sc1cccc(SC(=O)C(=C)C)c1
InChIInChI=1S/C14H14O2S2/c1-9(2)13(15)17-11-6-5-7-12(8-11)18-14(16)10(3)4/h5-8H,1,3H2,2,4H3
InChIKeyPJAMMUGUSNMNBY-UHFFFAOYSA-N
XLogP4.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methylprop-2-enethioate?
The IUPAC name of S-[3-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methylprop-2-enethioate (CID 23503949) is S-[3-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methylprop-2-enethioate.
What is the SMILES notation for S-[3-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[3-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methylprop-2-enethioate is C=C(C)C(=O)Sc1cccc(SC(=O)C(=C)C)c1.
What is the InChIKey of S-[3-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methylprop-2-enethioate?
The InChIKey is PJAMMUGUSNMNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S2/c1-9(2)13(15)17-11-6-5-7-12(8-11)18-14(16)10(3)4/h5-8H,1,3H2,2,4H3.
What are the key properties of S-[3-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methylprop-2-enethioate?
S-[3-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methylprop-2-enethioate has a molecular weight of 278.40 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 23503949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).