phenyl 2-[bis(phenyldisulfanyl)methyl]-N-phenylbutanimidate

C29H27NOS4 — CID 87468861

IUPACphenyl 2-[bis(phenyldisulfanyl)methyl]-N-phenylbutanimidate
SMILESCCC(/C(=N\c1ccccc1)Oc1ccccc1)C(SSc1ccccc1)SSc1ccccc1
InChIInChI=1S/C29H27NOS4/c1-2-27(28(30-23-15-7-3-8-16-23)31-24-17-9-4-10-18-24)29(34-32-25-19-11-5-12-20-25)35-33-26-21-13-6-14-22-26/h3-22,27,29H,2H2,1H3/b30-28+
InChIKeyHGMYFUUAEJLLCJ-SJCQXOIGSA-N
MW533.81 g/mol
LogP10.03
Rot. Bonds11

About phenyl 2-[bis(phenyldisulfanyl)methyl]-N-phenylbutanimidate

phenyl 2-[bis(phenyldisulfanyl)methyl]-N-phenylbutanimidate (PubChem CID 87468861) has the molecular formula C29H27NOS4 and a molecular weight of 533.81 g/mol. Its IUPAC name is phenyl 2-[bis(phenyldisulfanyl)methyl]-N-phenylbutanimidate.

Molecular Properties

Compound Namephenyl 2-[bis(phenyldisulfanyl)methyl]-N-phenylbutanimidate
PubChem CID87468861
Molecular FormulaC29H27NOS4
Molecular Weight533.81 g/mol
Exact Mass533.10
IUPAC Namephenyl 2-[bis(phenyldisulfanyl)methyl]-N-phenylbutanimidate
SMILESCCC(/C(=N\c1ccccc1)Oc1ccccc1)C(SSc1ccccc1)SSc1ccccc1
InChIInChI=1S/C29H27NOS4/c1-2-27(28(30-23-15-7-3-8-16-23)31-24-17-9-4-10-18-24)29(34-32-25-19-11-5-12-20-25)35-33-26-21-13-6-14-22-26/h3-22,27,29H,2H2,1H3/b30-28+
InChIKeyHGMYFUUAEJLLCJ-SJCQXOIGSA-N
XLogP10.03
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.81
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

phenyl N-(4-ethylphenyl)-3,3-bis(phenyldisulfanyl)propanimidate
CID 87469992
phenyl (E)-3-methylsulfanyl-N-phenylprop-2-enimidate
CID 69126845
phenyl 3-methylsulfanyl-N-phenylprop-2-enimidate
CID 69126846
phenyl 3-(3-methylphenyl)sulfanyl-N-phenylprop-2-enimidate
CID 91159883
2-[butan-2-yl(phenoxycarbonyl)amino]acetic acid
CID 54925597
sodium 1-ethoxy-N-phenylmethanimidate
CID 23666386
phenyl 2-ethyl-3-hydroxyheptanoate
CID 10106163
2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776009
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane;bis((phenyldisulfanyl)benzene);hydrate
CID 174825274
(4-methylphenyl) 2-methyl-N-phenyl-3-phenylsulfanylprop-2-enimidate
CID 67544805
phenyl (E)-2-methyl-3-phenoxy-N-phenylprop-2-enimidate
CID 59498395

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[bis(phenyldisulfanyl)methyl]-N-phenylbutanimidate?
The IUPAC name of phenyl 2-[bis(phenyldisulfanyl)methyl]-N-phenylbutanimidate (CID 87468861) is phenyl 2-[bis(phenyldisulfanyl)methyl]-N-phenylbutanimidate.
What is the SMILES notation for phenyl 2-[bis(phenyldisulfanyl)methyl]-N-phenylbutanimidate?
The canonical SMILES for phenyl 2-[bis(phenyldisulfanyl)methyl]-N-phenylbutanimidate is CCC(/C(=N\c1ccccc1)Oc1ccccc1)C(SSc1ccccc1)SSc1ccccc1.
What is the InChIKey of phenyl 2-[bis(phenyldisulfanyl)methyl]-N-phenylbutanimidate?
The InChIKey is HGMYFUUAEJLLCJ-SJCQXOIGSA-N. The full InChI is InChI=1S/C29H27NOS4/c1-2-27(28(30-23-15-7-3-8-16-23)31-24-17-9-4-10-18-24)29(34-32-25-19-11-5-12-20-25)35-33-26-21-13-6-14-22-26/h3-22,27,29H,2H2,1H3/b30-28+.
What are the key properties of phenyl 2-[bis(phenyldisulfanyl)methyl]-N-phenylbutanimidate?
phenyl 2-[bis(phenyldisulfanyl)methyl]-N-phenylbutanimidate has a molecular weight of 533.81 g/mol, XLogP of 10.03, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[bis(phenyldisulfanyl)methyl]-N-phenylbutanimidate is sourced from PubChem (CID 87468861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).