tert-butyl N-[[2-hydroxy-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate

C14H16INO3S — CID 166459565

IUPACtert-butyl N-[[2-hydroxy-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C#CSI)cc1O
InChIInChI=1S/C14H16INO3S/c1-14(2,3)19-13(18)16-9-11-5-4-10(6-7-20-15)8-12(11)17/h4-5,8,17H,9H2,1-3H3,(H,16,18)
InChIKeyTULUSKRBSVGWDZ-UHFFFAOYSA-N
MW405.26 g/mol
LogP3.81
Rot. Bonds2

About tert-butyl N-[[2-hydroxy-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate

tert-butyl N-[[2-hydroxy-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate (PubChem CID 166459565) has the molecular formula C14H16INO3S and a molecular weight of 405.26 g/mol. Its IUPAC name is tert-butyl N-[[2-hydroxy-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-hydroxy-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate
PubChem CID166459565
Molecular FormulaC14H16INO3S
Molecular Weight405.26 g/mol
Exact Mass404.99
IUPAC Nametert-butyl N-[[2-hydroxy-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C#CSI)cc1O
InChIInChI=1S/C14H16INO3S/c1-14(2,3)19-13(18)16-9-11-5-4-10(6-7-20-15)8-12(11)17/h4-5,8,17H,9H2,1-3H3,(H,16,18)
InChIKeyTULUSKRBSVGWDZ-UHFFFAOYSA-N
XLogP3.81
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[2-hydroxy-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate
CID 166459968
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[[3-dimethylphosphoryl-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate;ethane
CID 170613404
tert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate
CID 166458612
tert-butyl N-[[2-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]carbamate
CID 135072661
tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]ethyl]carbamate
CID 103740181
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[(2-ethyl-4-ethylsulfanylphenyl)methyl]carbamate
CID 134320057
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate
CID 135396493
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-hydroxy-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-hydroxy-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate (CID 166459565) is tert-butyl N-[[2-hydroxy-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-hydroxy-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-hydroxy-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C#CSI)cc1O.
What is the InChIKey of tert-butyl N-[[2-hydroxy-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate?
The InChIKey is TULUSKRBSVGWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16INO3S/c1-14(2,3)19-13(18)16-9-11-5-4-10(6-7-20-15)8-12(11)17/h4-5,8,17H,9H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[[2-hydroxy-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate?
tert-butyl N-[[2-hydroxy-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate has a molecular weight of 405.26 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-hydroxy-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate is sourced from PubChem (CID 166459565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).