[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylcarbamic acid

C13H20NO5PS — CID 175221165

IUPAC[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylcarbamic acid
SMILESCCCSP(=O)(OCC)Oc1ccccc1CNC(=O)O
InChIInChI=1S/C13H20NO5PS/c1-3-9-21-20(17,18-4-2)19-12-8-6-5-7-11(12)10-14-13(15)16/h5-8,14H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyRRDMPHRNEYNCEU-UHFFFAOYSA-N
MW333.35 g/mol
LogP4.12
Rot. Bonds9

About [2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylcarbamic acid

[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylcarbamic acid (PubChem CID 175221165) has the molecular formula C13H20NO5PS and a molecular weight of 333.35 g/mol. Its IUPAC name is [2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylcarbamic acid.

Molecular Properties

Compound Name[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylcarbamic acid
PubChem CID175221165
Molecular FormulaC13H20NO5PS
Molecular Weight333.35 g/mol
Exact Mass333.08
IUPAC Name[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylcarbamic acid
SMILESCCCSP(=O)(OCC)Oc1ccccc1CNC(=O)O
InChIInChI=1S/C13H20NO5PS/c1-3-9-21-20(17,18-4-2)19-12-8-6-5-7-11(12)10-14-13(15)16/h5-8,14H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyRRDMPHRNEYNCEU-UHFFFAOYSA-N
XLogP4.12
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]carbamate
CID 57018896
1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,2,2-trifluoroethylsulfanyl)benzene
CID 13272083
1,4-dichloro-2-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
CID 21489075
2-diethoxyphosphoryl-N-[(2-methoxyphenyl)methyl]acetamide
CID 141034258
[2-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamic acid
CID 175218190
1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene
CID 21442689
1-bromo-3-chloro-2-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
CID 155289976
1-diethoxyphosphoryl-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3584248
ethyl N-[1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]ethylideneamino]carbamate
CID 88711045
5-[ethoxy(propylsulfanyl)phosphoryl]oxy-1,3-dimethyl-2-methylsulfanylbenzene
CID 21432667
2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-phenylacetonitrile
CID 13392532
N-[(2-ethoxyphenyl)methyl]-2-(2-methylphenoxy)acetamide
CID 46778184

Frequently Asked Questions

What is the IUPAC name of [2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylcarbamic acid?
The IUPAC name of [2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylcarbamic acid (CID 175221165) is [2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylcarbamic acid.
What is the SMILES notation for [2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylcarbamic acid?
The canonical SMILES for [2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylcarbamic acid is CCCSP(=O)(OCC)Oc1ccccc1CNC(=O)O.
What is the InChIKey of [2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylcarbamic acid?
The InChIKey is RRDMPHRNEYNCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO5PS/c1-3-9-21-20(17,18-4-2)19-12-8-6-5-7-11(12)10-14-13(15)16/h5-8,14H,3-4,9-10H2,1-2H3,(H,15,16).
What are the key properties of [2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylcarbamic acid?
[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylcarbamic acid has a molecular weight of 333.35 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylcarbamic acid is sourced from PubChem (CID 175221165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).