phenyl N-(4-ethylphenyl)-3,3-bis(phenyldisulfanyl)propanimidate

C29H27NOS4 — CID 87469992

IUPACphenyl N-(4-ethylphenyl)-3,3-bis(phenyldisulfanyl)propanimidate
SMILESCCc1ccc(/N=C(/CC(SSc2ccccc2)SSc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C29H27NOS4/c1-2-23-18-20-24(21-19-23)30-28(31-25-12-6-3-7-13-25)22-29(34-32-26-14-8-4-9-15-26)35-33-27-16-10-5-11-17-27/h3-21,29H,2,22H2,1H3/b30-28-
InChIKeyRHUSKDHYLXBCCT-HYOGKJQXSA-N
MW533.81 g/mol
LogP9.96
Rot. Bonds11

About phenyl N-(4-ethylphenyl)-3,3-bis(phenyldisulfanyl)propanimidate

phenyl N-(4-ethylphenyl)-3,3-bis(phenyldisulfanyl)propanimidate (PubChem CID 87469992) has the molecular formula C29H27NOS4 and a molecular weight of 533.81 g/mol. Its IUPAC name is phenyl N-(4-ethylphenyl)-3,3-bis(phenyldisulfanyl)propanimidate.

Molecular Properties

Compound Namephenyl N-(4-ethylphenyl)-3,3-bis(phenyldisulfanyl)propanimidate
PubChem CID87469992
Molecular FormulaC29H27NOS4
Molecular Weight533.81 g/mol
Exact Mass533.10
IUPAC Namephenyl N-(4-ethylphenyl)-3,3-bis(phenyldisulfanyl)propanimidate
SMILESCCc1ccc(/N=C(/CC(SSc2ccccc2)SSc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C29H27NOS4/c1-2-23-18-20-24(21-19-23)30-28(31-25-12-6-3-7-13-25)22-29(34-32-26-14-8-4-9-15-26)35-33-27-16-10-5-11-17-27/h3-21,29H,2,22H2,1H3/b30-28-
InChIKeyRHUSKDHYLXBCCT-HYOGKJQXSA-N
XLogP9.96
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 ≤ 59.96
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 2-[bis(phenyldisulfanyl)methyl]-N-phenylbutanimidate
CID 87468861
phenyl (E)-N-(4-ethylphenyl)-2-methyl-3-phenoxyprop-2-enimidothioate
CID 59498478
phenyl 2-(4-ethylphenoxy)acetate
CID 19178986
(4-ethylphenyl) 2,2-diphenylacetate
CID 1226572
1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(1-phenoxypropan-2-ol)
CID 91213625
(4-ethylphenyl) N-methyl-N-phenylcarbamate
CID 91395090
1-(4-ethylphenyl)-2-phenylsulfanylethanol
CID 4786904
(4-ethylphenyl) (4-phenylphenyl) carbonate
CID 118690250
[4-[(4-ethylphenyl)diazenyl]phenyl] acetate
CID 4188126
ethylcyclodecapentaene
CID 90861705
bis(4-ethylphenyl) carbonate;carbonic acid
CID 159757999
1-(4-ethylphenyl)-3-phenylsulfanylpropan-2-ol
CID 65141825

Frequently Asked Questions

What is the IUPAC name of phenyl N-(4-ethylphenyl)-3,3-bis(phenyldisulfanyl)propanimidate?
The IUPAC name of phenyl N-(4-ethylphenyl)-3,3-bis(phenyldisulfanyl)propanimidate (CID 87469992) is phenyl N-(4-ethylphenyl)-3,3-bis(phenyldisulfanyl)propanimidate.
What is the SMILES notation for phenyl N-(4-ethylphenyl)-3,3-bis(phenyldisulfanyl)propanimidate?
The canonical SMILES for phenyl N-(4-ethylphenyl)-3,3-bis(phenyldisulfanyl)propanimidate is CCc1ccc(/N=C(/CC(SSc2ccccc2)SSc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of phenyl N-(4-ethylphenyl)-3,3-bis(phenyldisulfanyl)propanimidate?
The InChIKey is RHUSKDHYLXBCCT-HYOGKJQXSA-N. The full InChI is InChI=1S/C29H27NOS4/c1-2-23-18-20-24(21-19-23)30-28(31-25-12-6-3-7-13-25)22-29(34-32-26-14-8-4-9-15-26)35-33-27-16-10-5-11-17-27/h3-21,29H,2,22H2,1H3/b30-28-.
What are the key properties of phenyl N-(4-ethylphenyl)-3,3-bis(phenyldisulfanyl)propanimidate?
phenyl N-(4-ethylphenyl)-3,3-bis(phenyldisulfanyl)propanimidate has a molecular weight of 533.81 g/mol, XLogP of 9.96, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(4-ethylphenyl)-3,3-bis(phenyldisulfanyl)propanimidate is sourced from PubChem (CID 87469992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).