cis-(3-phenylsulfanylphenyl)methyl (1R,3R)-3-(2,2-dimethylpropoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate

C25H31NO3S — CID 54112693

IUPACcis-(3-phenylsulfanylphenyl)methyl (1R,3R)-3-(2,2-dimethylpropoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C)(C)CON=C[C@@H]1[C@@H](C(=O)OCc2cccc(Sc3ccccc3)c2)C1(C)C
InChIInChI=1S/C25H31NO3S/c1-24(2,3)17-29-26-15-21-22(25(21,4)5)23(27)28-16-18-10-9-13-20(14-18)30-19-11-7-6-8-12-19/h6-15,21-22H,16-17H2,1-5H3/t21-,22+/m1/s1
InChIKeyNIEWOUXLKHCKLS-YADHBBJMSA-N
MW425.59 g/mol
LogP6.20
Rot. Bonds8

About cis-(3-phenylsulfanylphenyl)methyl (1R,3R)-3-(2,2-dimethylpropoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate

cis-(3-phenylsulfanylphenyl)methyl (1R,3R)-3-(2,2-dimethylpropoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54112693) has the molecular formula C25H31NO3S and a molecular weight of 425.59 g/mol. Its IUPAC name is cis-(3-phenylsulfanylphenyl)methyl (1R,3R)-3-(2,2-dimethylpropoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(3-phenylsulfanylphenyl)methyl (1R,3R)-3-(2,2-dimethylpropoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54112693
Molecular FormulaC25H31NO3S
Molecular Weight425.59 g/mol
Exact Mass425.20
IUPAC Namecis-(3-phenylsulfanylphenyl)methyl (1R,3R)-3-(2,2-dimethylpropoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C)(C)CON=C[C@@H]1[C@@H](C(=O)OCc2cccc(Sc3ccccc3)c2)C1(C)C
InChIInChI=1S/C25H31NO3S/c1-24(2,3)17-29-26-15-21-22(25(21,4)5)23(27)28-16-18-10-9-13-20(14-18)30-19-11-7-6-8-12-19/h6-15,21-22H,16-17H2,1-5H3/t21-,22+/m1/s1
InChIKeyNIEWOUXLKHCKLS-YADHBBJMSA-N
XLogP6.20
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(3-phenoxyphenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylpropoxyiminomethyl)cyclopropane-1-carboxylate
CID 54261640
cis-(3-phenoxyphenyl)methyl (1R,3R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88742789
cis-benzyl (1R,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylate
CID 78324671
(3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12944761
trans-(3-phenoxyphenyl)methyl (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57018271
trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
(4-fluoro-3-phenoxyphenyl)methyl 3-[(E)-cyclopropylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88710022
3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid
CID 54325367
trans-(3-phenylphenyl)methyl (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate
CID 70584004
(3-phenylphenyl)methyl 3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88777036
trans-(3-phenylphenyl)methyl (1R,3R)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88777574
trans-benzyl (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 54107449

Frequently Asked Questions

What is the IUPAC name of cis-(3-phenylsulfanylphenyl)methyl (1R,3R)-3-(2,2-dimethylpropoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-(3-phenylsulfanylphenyl)methyl (1R,3R)-3-(2,2-dimethylpropoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54112693) is cis-(3-phenylsulfanylphenyl)methyl (1R,3R)-3-(2,2-dimethylpropoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-(3-phenylsulfanylphenyl)methyl (1R,3R)-3-(2,2-dimethylpropoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-(3-phenylsulfanylphenyl)methyl (1R,3R)-3-(2,2-dimethylpropoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate is CC(C)(C)CON=C[C@@H]1[C@@H](C(=O)OCc2cccc(Sc3ccccc3)c2)C1(C)C.
What is the InChIKey of cis-(3-phenylsulfanylphenyl)methyl (1R,3R)-3-(2,2-dimethylpropoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is NIEWOUXLKHCKLS-YADHBBJMSA-N. The full InChI is InChI=1S/C25H31NO3S/c1-24(2,3)17-29-26-15-21-22(25(21,4)5)23(27)28-16-18-10-9-13-20(14-18)30-19-11-7-6-8-12-19/h6-15,21-22H,16-17H2,1-5H3/t21-,22+/m1/s1.
What are the key properties of cis-(3-phenylsulfanylphenyl)methyl (1R,3R)-3-(2,2-dimethylpropoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate?
cis-(3-phenylsulfanylphenyl)methyl (1R,3R)-3-(2,2-dimethylpropoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 425.59 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3-phenylsulfanylphenyl)methyl (1R,3R)-3-(2,2-dimethylpropoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54112693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).