S-[2-[phenyl(2-prop-2-enoylsulfanylethylsulfanyl)phosphoryl]sulfanylethyl] prop-2-enethioate

C16H19O3PS4 — CID 118243761

IUPACS-[2-[phenyl(2-prop-2-enoylsulfanylethylsulfanyl)phosphoryl]sulfanylethyl] prop-2-enethioate
SMILESC=CC(=O)SCCSP(=O)(SCCSC(=O)C=C)c1ccccc1
InChIInChI=1S/C16H19O3PS4/c1-3-15(17)21-10-12-23-20(19,14-8-6-5-7-9-14)24-13-11-22-16(18)4-2/h3-9H,1-2,10-13H2
InChIKeyNBIALRYWQHGWMD-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.86
Rot. Bonds11

About S-[2-[phenyl(2-prop-2-enoylsulfanylethylsulfanyl)phosphoryl]sulfanylethyl] prop-2-enethioate

S-[2-[phenyl(2-prop-2-enoylsulfanylethylsulfanyl)phosphoryl]sulfanylethyl] prop-2-enethioate (PubChem CID 118243761) has the molecular formula C16H19O3PS4 and a molecular weight of 418.57 g/mol. Its IUPAC name is S-[2-[phenyl(2-prop-2-enoylsulfanylethylsulfanyl)phosphoryl]sulfanylethyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[2-[phenyl(2-prop-2-enoylsulfanylethylsulfanyl)phosphoryl]sulfanylethyl] prop-2-enethioate
PubChem CID118243761
Molecular FormulaC16H19O3PS4
Molecular Weight418.57 g/mol
Exact Mass418.00
IUPAC NameS-[2-[phenyl(2-prop-2-enoylsulfanylethylsulfanyl)phosphoryl]sulfanylethyl] prop-2-enethioate
SMILESC=CC(=O)SCCSP(=O)(SCCSC(=O)C=C)c1ccccc1
InChIInChI=1S/C16H19O3PS4/c1-3-15(17)21-10-12-23-20(19,14-8-6-5-7-9-14)24-13-11-22-16(18)4-2/h3-9H,1-2,10-13H2
InChIKeyNBIALRYWQHGWMD-UHFFFAOYSA-N
XLogP4.86
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-diphenylphosphorylpent-1-en-3-one
CID 162717312
S-phenyl prop-2-enethioate
CID 10940854
S-[[4-(prop-2-enoylsulfanylmethyl)phenyl]methyl] prop-2-enethioate
CID 156579788
[ethenyl(methyl)phosphoryl]benzene
CID 10920870
S-[(2,2-diphenyl-1,3-dithiol-4-yl)methyl] prop-2-enethioate
CID 141027822
S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate
CID 170271417
[[(1E)-2-bromo-3-methylidenepenta-1,4-dienyl]-phenylphosphoryl]benzene
CID 71536318
benzyl(ethenyl)carbamic acid
CID 22377754
S-(3,3-difluoropropyl) prop-2-enethioate
CID 89332464
phenyl-(2-prop-2-enoylbenzoyl)phosphinic acid
CID 70387152
2-(triphenyl-λ5-phosphanylidene)pent-4-enoic acid
CID 87257765
2-phenylsulfanylethanol;prop-2-enoic acid
CID 175060305

Frequently Asked Questions

What is the IUPAC name of S-[2-[phenyl(2-prop-2-enoylsulfanylethylsulfanyl)phosphoryl]sulfanylethyl] prop-2-enethioate?
The IUPAC name of S-[2-[phenyl(2-prop-2-enoylsulfanylethylsulfanyl)phosphoryl]sulfanylethyl] prop-2-enethioate (CID 118243761) is S-[2-[phenyl(2-prop-2-enoylsulfanylethylsulfanyl)phosphoryl]sulfanylethyl] prop-2-enethioate.
What is the SMILES notation for S-[2-[phenyl(2-prop-2-enoylsulfanylethylsulfanyl)phosphoryl]sulfanylethyl] prop-2-enethioate?
The canonical SMILES for S-[2-[phenyl(2-prop-2-enoylsulfanylethylsulfanyl)phosphoryl]sulfanylethyl] prop-2-enethioate is C=CC(=O)SCCSP(=O)(SCCSC(=O)C=C)c1ccccc1.
What is the InChIKey of S-[2-[phenyl(2-prop-2-enoylsulfanylethylsulfanyl)phosphoryl]sulfanylethyl] prop-2-enethioate?
The InChIKey is NBIALRYWQHGWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19O3PS4/c1-3-15(17)21-10-12-23-20(19,14-8-6-5-7-9-14)24-13-11-22-16(18)4-2/h3-9H,1-2,10-13H2.
What are the key properties of S-[2-[phenyl(2-prop-2-enoylsulfanylethylsulfanyl)phosphoryl]sulfanylethyl] prop-2-enethioate?
S-[2-[phenyl(2-prop-2-enoylsulfanylethylsulfanyl)phosphoryl]sulfanylethyl] prop-2-enethioate has a molecular weight of 418.57 g/mol, XLogP of 4.86, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[phenyl(2-prop-2-enoylsulfanylethylsulfanyl)phosphoryl]sulfanylethyl] prop-2-enethioate is sourced from PubChem (CID 118243761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).