S-[3-[[3-(2-methylprop-2-enoylsulfanyl)-2-phenylsulfanylpropyl]disulfanyl]-2-phenylsulfanylpropyl] 2-methylprop-2-enethioate

C26H30O2S6 — CID 20768450

IUPACS-[3-[[3-(2-methylprop-2-enoylsulfanyl)-2-phenylsulfanylpropyl]disulfanyl]-2-phenylsulfanylpropyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCC(CSSCC(CSC(=O)C(=C)C)Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C26H30O2S6/c1-19(2)25(27)29-15-23(33-21-11-7-5-8-12-21)17-31-32-18-24(16-30-26(28)20(3)4)34-22-13-9-6-10-14-22/h5-14,23-24H,1,3,15-18H2,2,4H3
InChIKeyMRJXLESMYASMIP-UHFFFAOYSA-N
MW566.93 g/mol
LogP8.36
Rot. Bonds15

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

S-[3-[[3-(2-methylprop-2-enoylsulfanyl)-2-phenylsulfanylpropyl]disulfanyl]-2-phenylsulfanylpropyl] 2-methylprop-2-enethioate (PubChem CID 20768450) has the molecular formula C26H30O2S6 and a molecular weight of 566.93 g/mol. Its IUPAC name is S-[3-[[3-(2-methylprop-2-enoylsulfanyl)-2-phenylsulfanylpropyl]disulfanyl]-2-phenylsulfanylpropyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[3-[[3-(2-methylprop-2-enoylsulfanyl)-2-phenylsulfanylpropyl]disulfanyl]-2-phenylsulfanylpropyl] 2-methylprop-2-enethioate
PubChem CID20768450
Molecular FormulaC26H30O2S6
Molecular Weight566.93 g/mol
Exact Mass566.06
IUPAC NameS-[3-[[3-(2-methylprop-2-enoylsulfanyl)-2-phenylsulfanylpropyl]disulfanyl]-2-phenylsulfanylpropyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCC(CSSCC(CSC(=O)C(=C)C)Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C26H30O2S6/c1-19(2)25(27)29-15-23(33-21-11-7-5-8-12-21)17-31-32-18-24(16-30-26(28)20(3)4)34-22-13-9-6-10-14-22/h5-14,23-24H,1,3,15-18H2,2,4H3
InChIKeyMRJXLESMYASMIP-UHFFFAOYSA-N
XLogP8.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.93
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze S-[3-[[3-(2-methylprop-2-enoylsulfanyl)-2-phenylsulfanylpropyl]disulfanyl]-2-phenylsulfanylpropyl] 2-methylprop-2-enethioate with MolForge

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Related Compounds

4-phenylsulfanylhept-6-en-2-one
CID 13093427
(2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate
CID 59781925
2-methylidene-3-phenylsulfanylpentanoic acid
CID 175127890
2,4-dimethylpentan-3-yl (2S)-4-methyl-2-phenylsulfanylpent-4-enoate
CID 101136669
S-[3-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methylprop-2-enethioate
CID 23503949
S-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate
CID 71407903
[(1R)-1-phenylsulfanylprop-2-enyl] acetate
CID 125464397
S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate
CID 139719439
(2-oxo-4-phenyl-1-phenylsulfanylbutyl) acetate
CID 102258849
S-phenyl (E)-3-methyl-2-methylidenepent-3-enethioate
CID 10727561
3-phenylsulfanylhexan-2-one
CID 11117277
(2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid
CID 139441407

Frequently Asked Questions

What is the IUPAC name of S-[3-[[3-(2-methylprop-2-enoylsulfanyl)-2-phenylsulfanylpropyl]disulfanyl]-2-phenylsulfanylpropyl] 2-methylprop-2-enethioate?
The IUPAC name of S-[3-[[3-(2-methylprop-2-enoylsulfanyl)-2-phenylsulfanylpropyl]disulfanyl]-2-phenylsulfanylpropyl] 2-methylprop-2-enethioate (CID 20768450) is S-[3-[[3-(2-methylprop-2-enoylsulfanyl)-2-phenylsulfanylpropyl]disulfanyl]-2-phenylsulfanylpropyl] 2-methylprop-2-enethioate.
What is the SMILES notation for S-[3-[[3-(2-methylprop-2-enoylsulfanyl)-2-phenylsulfanylpropyl]disulfanyl]-2-phenylsulfanylpropyl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[3-[[3-(2-methylprop-2-enoylsulfanyl)-2-phenylsulfanylpropyl]disulfanyl]-2-phenylsulfanylpropyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SCC(CSSCC(CSC(=O)C(=C)C)Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of S-[3-[[3-(2-methylprop-2-enoylsulfanyl)-2-phenylsulfanylpropyl]disulfanyl]-2-phenylsulfanylpropyl] 2-methylprop-2-enethioate?
The InChIKey is MRJXLESMYASMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O2S6/c1-19(2)25(27)29-15-23(33-21-11-7-5-8-12-21)17-31-32-18-24(16-30-26(28)20(3)4)34-22-13-9-6-10-14-22/h5-14,23-24H,1,3,15-18H2,2,4H3.
What are the key properties of S-[3-[[3-(2-methylprop-2-enoylsulfanyl)-2-phenylsulfanylpropyl]disulfanyl]-2-phenylsulfanylpropyl] 2-methylprop-2-enethioate?
S-[3-[[3-(2-methylprop-2-enoylsulfanyl)-2-phenylsulfanylpropyl]disulfanyl]-2-phenylsulfanylpropyl] 2-methylprop-2-enethioate has a molecular weight of 566.93 g/mol, XLogP of 8.36, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[[3-(2-methylprop-2-enoylsulfanyl)-2-phenylsulfanylpropyl]disulfanyl]-2-phenylsulfanylpropyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 20768450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).