chloro-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]-sulfanylidenephosphanium

C13H18ClNO3PS+ — CID 171418956

IUPACchloro-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]-sulfanylidenephosphanium
SMILESCN(Cc1ccc(O[P+](=S)Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H18ClNO3PS/c1-13(2,3)17-12(16)15(4)9-10-5-7-11(8-6-10)18-19(14)20/h5-8H,9H2,1-4H3/q+1
InChIKeyXNDKKTIAOQXPGV-UHFFFAOYSA-N
MW334.79 g/mol
LogP4.44
Rot. Bonds4

About chloro-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]-sulfanylidenephosphanium

chloro-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]-sulfanylidenephosphanium (PubChem CID 171418956) has the molecular formula C13H18ClNO3PS+ and a molecular weight of 334.79 g/mol. Its IUPAC name is chloro-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]-sulfanylidenephosphanium.

Molecular Properties

Compound Namechloro-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]-sulfanylidenephosphanium
PubChem CID171418956
Molecular FormulaC13H18ClNO3PS+
Molecular Weight334.79 g/mol
Exact Mass334.04
IUPAC Namechloro-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]-sulfanylidenephosphanium
SMILESCN(Cc1ccc(O[P+](=S)Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H18ClNO3PS/c1-13(2,3)17-12(16)15(4)9-10-5-7-11(8-6-10)18-19(14)20/h5-8H,9H2,1-4H3/q+1
InChIKeyXNDKKTIAOQXPGV-UHFFFAOYSA-N
XLogP4.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.79
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
methyl 3-methyl-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]butanoate
CID 177063985
2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 59404716
tert-butyl N-[(6-amino-3-pyridinyl)methyl]-N-methylcarbamate
CID 164526047
tert-butyl N-methyl-N-[(1-oxo-2,3-dihydroinden-5-yl)methyl]carbamate
CID 118875925
tert-butyl N-[[3-(2-tert-butylsilyloxypropan-2-yl)-4-chlorophenyl]methyl]-N-methylcarbamate
CID 131728336
tert-butyl N-[[4-(cyanomethylcarbamoyl)phenyl]methyl]-N-methylcarbamate
CID 20601543
methyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58018330
tert-butyl N-[(3-ethynyl-4-fluorophenyl)methyl]-N-methylcarbamate
CID 176508120
tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
tert-butyl N-[2-[4-(chloromethyl)phenoxy]ethyl]-N-methylcarbamate
CID 58870313
3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)benzoic acid
CID 59439411

Frequently Asked Questions

What is the IUPAC name of chloro-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]-sulfanylidenephosphanium?
The IUPAC name of chloro-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]-sulfanylidenephosphanium (CID 171418956) is chloro-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]-sulfanylidenephosphanium.
What is the SMILES notation for chloro-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]-sulfanylidenephosphanium?
The canonical SMILES for chloro-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]-sulfanylidenephosphanium is CN(Cc1ccc(O[P+](=S)Cl)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of chloro-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]-sulfanylidenephosphanium?
The InChIKey is XNDKKTIAOQXPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3PS/c1-13(2,3)17-12(16)15(4)9-10-5-7-11(8-6-10)18-19(14)20/h5-8H,9H2,1-4H3/q+1.
What are the key properties of chloro-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]-sulfanylidenephosphanium?
chloro-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]-sulfanylidenephosphanium has a molecular weight of 334.79 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]-sulfanylidenephosphanium is sourced from PubChem (CID 171418956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).