S-[[4-(prop-2-enoylsulfanylmethyl)phenyl]methyl] prop-2-enethioate

C14H14O2S2 — CID 156579788

IUPACS-[[4-(prop-2-enoylsulfanylmethyl)phenyl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCc1ccc(CSC(=O)C=C)cc1
InChIInChI=1S/C14H14O2S2/c1-3-13(15)17-9-11-5-7-12(8-6-11)10-18-14(16)4-2/h3-8H,1-2,9-10H2
InChIKeyQTFKYXHAKLKJJB-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.58
Rot. Bonds6

About S-[[4-(prop-2-enoylsulfanylmethyl)phenyl]methyl] prop-2-enethioate

S-[[4-(prop-2-enoylsulfanylmethyl)phenyl]methyl] prop-2-enethioate (PubChem CID 156579788) has the molecular formula C14H14O2S2 and a molecular weight of 278.40 g/mol. Its IUPAC name is S-[[4-(prop-2-enoylsulfanylmethyl)phenyl]methyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[[4-(prop-2-enoylsulfanylmethyl)phenyl]methyl] prop-2-enethioate
PubChem CID156579788
Molecular FormulaC14H14O2S2
Molecular Weight278.40 g/mol
Exact Mass278.04
IUPAC NameS-[[4-(prop-2-enoylsulfanylmethyl)phenyl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCc1ccc(CSC(=O)C=C)cc1
InChIInChI=1S/C14H14O2S2/c1-3-13(15)17-9-11-5-7-12(8-6-11)10-18-14(16)4-2/h3-8H,1-2,9-10H2
InChIKeyQTFKYXHAKLKJJB-UHFFFAOYSA-N
XLogP3.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.58
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-[[4-(prop-2-enoylsulfanylmethyl)phenyl]methyl] prop-2-enethioate?
The IUPAC name of S-[[4-(prop-2-enoylsulfanylmethyl)phenyl]methyl] prop-2-enethioate (CID 156579788) is S-[[4-(prop-2-enoylsulfanylmethyl)phenyl]methyl] prop-2-enethioate.
What is the SMILES notation for S-[[4-(prop-2-enoylsulfanylmethyl)phenyl]methyl] prop-2-enethioate?
The canonical SMILES for S-[[4-(prop-2-enoylsulfanylmethyl)phenyl]methyl] prop-2-enethioate is C=CC(=O)SCc1ccc(CSC(=O)C=C)cc1.
What is the InChIKey of S-[[4-(prop-2-enoylsulfanylmethyl)phenyl]methyl] prop-2-enethioate?
The InChIKey is QTFKYXHAKLKJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S2/c1-3-13(15)17-9-11-5-7-12(8-6-11)10-18-14(16)4-2/h3-8H,1-2,9-10H2.
What are the key properties of S-[[4-(prop-2-enoylsulfanylmethyl)phenyl]methyl] prop-2-enethioate?
S-[[4-(prop-2-enoylsulfanylmethyl)phenyl]methyl] prop-2-enethioate has a molecular weight of 278.40 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-(prop-2-enoylsulfanylmethyl)phenyl]methyl] prop-2-enethioate is sourced from PubChem (CID 156579788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).