benzyl-[1-(tert-butylsulfinyliminomethyl)cyclopropyl]carbamic acid

C16H22N2O3S — CID 67515393

IUPACbenzyl-[1-(tert-butylsulfinyliminomethyl)cyclopropyl]carbamic acid
SMILESCC(C)(C)S(=O)N=CC1(N(Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C16H22N2O3S/c1-15(2,3)22(21)17-12-16(9-10-16)18(14(19)20)11-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,19,20)
InChIKeyUDWFSIQMMJQLKD-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.23
Rot. Bonds5

About benzyl-[1-(tert-butylsulfinyliminomethyl)cyclopropyl]carbamic acid

benzyl-[1-(tert-butylsulfinyliminomethyl)cyclopropyl]carbamic acid (PubChem CID 67515393) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is benzyl-[1-(tert-butylsulfinyliminomethyl)cyclopropyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[1-(tert-butylsulfinyliminomethyl)cyclopropyl]carbamic acid
PubChem CID67515393
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Namebenzyl-[1-(tert-butylsulfinyliminomethyl)cyclopropyl]carbamic acid
SMILESCC(C)(C)S(=O)N=CC1(N(Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C16H22N2O3S/c1-15(2,3)22(21)17-12-16(9-10-16)18(14(19)20)11-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,19,20)
InChIKeyUDWFSIQMMJQLKD-UHFFFAOYSA-N
XLogP3.23
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(R)-2-methyl-N-[[1-(2-phenylmethoxyethyl)cyclopentyl]methylidene]propane-2-sulfinamide
CID 170578969
(NZ,R)-N-(2-benzylsulfanylethylidene)-2-methylpropane-2-sulfinamide
CID 162413640
(NE)-2-methyl-N-(2-phenylmethoxypropylidene)propane-2-sulfinamide
CID 129053216
benzyl (4E)-4-tert-butylsulfinyliminobutanoate
CID 156777650
benzyl-(3-hydroxy-1-methylcyclobutyl)carbamic acid
CID 118085296
N-benzyl-N,2-dimethyl-2-(methylamino)propanamide
CID 62834859
(NE)-2-methyl-N-(6-oxo-6-phenylhexylidene)propane-2-sulfinamide
CID 177384811
2-(1-methylcyclopropyl)ethylbenzene
CID 18548209
N-methyl-1-(2-phenylethyl)cyclopropan-1-amine
CID 83683099
N,2-dimethyl-2-(methylamino)-N-(2-phenylethyl)propanamide
CID 62846352
N-benzyl-2-chloro-N-[1-(hydroxymethyl)cyclopropyl]propanamide
CID 144753174
2,2-dimethyl-1-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenyl]propan-1-one
CID 155310115

Frequently Asked Questions

What is the IUPAC name of benzyl-[1-(tert-butylsulfinyliminomethyl)cyclopropyl]carbamic acid?
The IUPAC name of benzyl-[1-(tert-butylsulfinyliminomethyl)cyclopropyl]carbamic acid (CID 67515393) is benzyl-[1-(tert-butylsulfinyliminomethyl)cyclopropyl]carbamic acid.
What is the SMILES notation for benzyl-[1-(tert-butylsulfinyliminomethyl)cyclopropyl]carbamic acid?
The canonical SMILES for benzyl-[1-(tert-butylsulfinyliminomethyl)cyclopropyl]carbamic acid is CC(C)(C)S(=O)N=CC1(N(Cc2ccccc2)C(=O)O)CC1.
What is the InChIKey of benzyl-[1-(tert-butylsulfinyliminomethyl)cyclopropyl]carbamic acid?
The InChIKey is UDWFSIQMMJQLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-15(2,3)22(21)17-12-16(9-10-16)18(14(19)20)11-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,19,20).
What are the key properties of benzyl-[1-(tert-butylsulfinyliminomethyl)cyclopropyl]carbamic acid?
benzyl-[1-(tert-butylsulfinyliminomethyl)cyclopropyl]carbamic acid has a molecular weight of 322.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[1-(tert-butylsulfinyliminomethyl)cyclopropyl]carbamic acid is sourced from PubChem (CID 67515393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).