benzyl 4-(4-iodophenyl)sulfinylpiperidine-1-carboxylate

C19H20INO3S — CID 171775317

IUPACbenzyl 4-(4-iodophenyl)sulfinylpiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(S(=O)c2ccc(I)cc2)CC1
InChIInChI=1S/C19H20INO3S/c20-16-6-8-17(9-7-16)25(23)18-10-12-21(13-11-18)19(22)24-14-15-4-2-1-3-5-15/h1-9,18H,10-14H2
InChIKeyFDSMWMJYTUGWQU-UHFFFAOYSA-N
MW469.34 g/mol
LogP4.20
Rot. Bonds4

About benzyl 4-(4-iodophenyl)sulfinylpiperidine-1-carboxylate

benzyl 4-(4-iodophenyl)sulfinylpiperidine-1-carboxylate (PubChem CID 171775317) has the molecular formula C19H20INO3S and a molecular weight of 469.34 g/mol. Its IUPAC name is benzyl 4-(4-iodophenyl)sulfinylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-iodophenyl)sulfinylpiperidine-1-carboxylate
PubChem CID171775317
Molecular FormulaC19H20INO3S
Molecular Weight469.34 g/mol
Exact Mass469.02
IUPAC Namebenzyl 4-(4-iodophenyl)sulfinylpiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(S(=O)c2ccc(I)cc2)CC1
InChIInChI=1S/C19H20INO3S/c20-16-6-8-17(9-7-16)25(23)18-10-12-21(13-11-18)19(22)24-14-15-4-2-1-3-5-15/h1-9,18H,10-14H2
InChIKeyFDSMWMJYTUGWQU-UHFFFAOYSA-N
XLogP4.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenylmethoxycarbonylpiperidine-4-sulfinate
CID 68893501
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-[4-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]sulfinylpiperidine-1-carboxylate
CID 171775356
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate
CID 118230308
amino-(1-phenylmethoxycarbonylpiperidin-4-yl)carbamic acid
CID 57102196
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-ethynylpiperidine-1-carboxylate
CID 126797046
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
benzyl 4-[(cyclohexylmethyldisulfanyl)methyl]piperidine-1-carboxylate
CID 167619459

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-iodophenyl)sulfinylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-(4-iodophenyl)sulfinylpiperidine-1-carboxylate (CID 171775317) is benzyl 4-(4-iodophenyl)sulfinylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(4-iodophenyl)sulfinylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(4-iodophenyl)sulfinylpiperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(S(=O)c2ccc(I)cc2)CC1.
What is the InChIKey of benzyl 4-(4-iodophenyl)sulfinylpiperidine-1-carboxylate?
The InChIKey is FDSMWMJYTUGWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20INO3S/c20-16-6-8-17(9-7-16)25(23)18-10-12-21(13-11-18)19(22)24-14-15-4-2-1-3-5-15/h1-9,18H,10-14H2.
What are the key properties of benzyl 4-(4-iodophenyl)sulfinylpiperidine-1-carboxylate?
benzyl 4-(4-iodophenyl)sulfinylpiperidine-1-carboxylate has a molecular weight of 469.34 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-iodophenyl)sulfinylpiperidine-1-carboxylate is sourced from PubChem (CID 171775317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).