1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene

C15H22ClO3PS — CID 21442689

IUPAC1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene
SMILESC=C(Cl)Cc1ccccc1OP(=O)(OCC)SCC(C)C
InChIInChI=1S/C15H22ClO3PS/c1-5-18-20(17,21-11-12(2)3)19-15-9-7-6-8-14(15)10-13(4)16/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyNTUHMKLXFFAJJE-UHFFFAOYSA-N
MW348.83 g/mol
LogP5.89
Rot. Bonds9

About 1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene

1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene (PubChem CID 21442689) has the molecular formula C15H22ClO3PS and a molecular weight of 348.83 g/mol. Its IUPAC name is 1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene.

Molecular Properties

Compound Name1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene
PubChem CID21442689
Molecular FormulaC15H22ClO3PS
Molecular Weight348.83 g/mol
Exact Mass348.07
IUPAC Name1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene
SMILESC=C(Cl)Cc1ccccc1OP(=O)(OCC)SCC(C)C
InChIInChI=1S/C15H22ClO3PS/c1-5-18-20(17,21-11-12(2)3)19-15-9-7-6-8-14(15)10-13(4)16/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyNTUHMKLXFFAJJE-UHFFFAOYSA-N
XLogP5.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.83
LogP ≤ 55.89
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

[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylcarbamic acid
CID 175221165
4-[4-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzoyl]benzamide
CID 21454412
1-(2-chloroprop-2-enyl)-2-methoxybenzene
CID 24721826
1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,2,2-trifluoroethylsulfanyl)benzene
CID 13272083
diethyl [2-(sulfanylmethyl)phenyl] phosphate
CID 87703315
1-ethyl-2-[ethyl-(2-ethylphenoxy)phosphoryl]oxybenzene
CID 87155659
1-(bromomethyl)-2-[[2-(bromomethyl)phenoxy]-methylphosphoryl]oxybenzene
CID 174422888
1-[ethoxy(2-methylpropylsulfanyl)phosphoryl]-3-pyridin-2-ylthiourea
CID 54109028
1,4-dichloro-2-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
CID 21489075
methyl N-[[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]carbamate
CID 57018896
6-chloro-2-[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenoxy]quinoxaline
CID 13337748
1-diethoxyphosphoryl-3-phenylpropan-1-ol
CID 12930490

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene?
The IUPAC name of 1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene (CID 21442689) is 1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene.
What is the SMILES notation for 1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene?
The canonical SMILES for 1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene is C=C(Cl)Cc1ccccc1OP(=O)(OCC)SCC(C)C.
What is the InChIKey of 1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene?
The InChIKey is NTUHMKLXFFAJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClO3PS/c1-5-18-20(17,21-11-12(2)3)19-15-9-7-6-8-14(15)10-13(4)16/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of 1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene?
1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene has a molecular weight of 348.83 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene is sourced from PubChem (CID 21442689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).