tert-butyl N-[[3-dimethylphosphoryl-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate;ethane

C18H27INO3PS — CID 170613404

IUPACtert-butyl N-[[3-dimethylphosphoryl-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NCc1ccc(C#CSI)c(P(C)(C)=O)c1
InChIInChI=1S/C16H21INO3PS.C2H6/c1-16(2,3)21-15(19)18-11-12-6-7-13(8-9-23-17)14(10-12)22(4,5)20;1-2/h6-7,10H,11H2,1-5H3,(H,18,19);1-2H3
InChIKeyQDGDTLQNHOFWFT-UHFFFAOYSA-N
MW495.36 g/mol
LogP5.38
Rot. Bonds3

About tert-butyl N-[[3-dimethylphosphoryl-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate;ethane

tert-butyl N-[[3-dimethylphosphoryl-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate;ethane (PubChem CID 170613404) has the molecular formula C18H27INO3PS and a molecular weight of 495.36 g/mol. Its IUPAC name is tert-butyl N-[[3-dimethylphosphoryl-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[[3-dimethylphosphoryl-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate;ethane
PubChem CID170613404
Molecular FormulaC18H27INO3PS
Molecular Weight495.36 g/mol
Exact Mass495.05
IUPAC Nametert-butyl N-[[3-dimethylphosphoryl-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NCc1ccc(C#CSI)c(P(C)(C)=O)c1
InChIInChI=1S/C16H21INO3PS.C2H6/c1-16(2,3)21-15(19)18-11-12-6-7-13(8-9-23-17)14(10-12)22(4,5)20;1-2/h6-7,10H,11H2,1-5H3,(H,18,19);1-2H3
InChIKeyQDGDTLQNHOFWFT-UHFFFAOYSA-N
XLogP5.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.36
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[2-hydroxy-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate
CID 166459565
tert-butyl N-[[3-(methylsulfanyloxymethyl)phenyl]methyl]carbamate
CID 129045870
tert-butyl N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]carbamate;trifluoromethanesulfonic acid
CID 157057293
tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
CID 86169082
tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate
CID 131850271
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl N-[(3-ethynyl-4-phenylmethoxyphenyl)methyl]carbamate
CID 176508099
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate
CID 142539793

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-dimethylphosphoryl-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[[3-dimethylphosphoryl-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate;ethane (CID 170613404) is tert-butyl N-[[3-dimethylphosphoryl-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[[3-dimethylphosphoryl-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[[3-dimethylphosphoryl-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate;ethane is CC.CC(C)(C)OC(=O)NCc1ccc(C#CSI)c(P(C)(C)=O)c1.
What is the InChIKey of tert-butyl N-[[3-dimethylphosphoryl-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate;ethane?
The InChIKey is QDGDTLQNHOFWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21INO3PS.C2H6/c1-16(2,3)21-15(19)18-11-12-6-7-13(8-9-23-17)14(10-12)22(4,5)20;1-2/h6-7,10H,11H2,1-5H3,(H,18,19);1-2H3.
What are the key properties of tert-butyl N-[[3-dimethylphosphoryl-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate;ethane?
tert-butyl N-[[3-dimethylphosphoryl-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate;ethane has a molecular weight of 495.36 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-dimethylphosphoryl-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate;ethane is sourced from PubChem (CID 170613404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).