1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-methoxy-4-methylsulfinylbenzene

C13H21O5PS2 — CID 12881481

IUPAC1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-methoxy-4-methylsulfinylbenzene
SMILESCCCSP(=O)(OCC)Oc1ccc(S(C)=O)cc1OC
InChIInChI=1S/C13H21O5PS2/c1-5-9-20-19(14,17-6-2)18-12-8-7-11(21(4)15)10-13(12)16-3/h7-8,10H,5-6,9H2,1-4H3
InChIKeyBTVRRTTYRKXHQO-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.10
Rot. Bonds9

About 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-methoxy-4-methylsulfinylbenzene

1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-methoxy-4-methylsulfinylbenzene (PubChem CID 12881481) has the molecular formula C13H21O5PS2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-methoxy-4-methylsulfinylbenzene.

Molecular Properties

Compound Name1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-methoxy-4-methylsulfinylbenzene
PubChem CID12881481
Molecular FormulaC13H21O5PS2
Molecular Weight352.41 g/mol
Exact Mass352.06
IUPAC Name1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-methoxy-4-methylsulfinylbenzene
SMILESCCCSP(=O)(OCC)Oc1ccc(S(C)=O)cc1OC
InChIInChI=1S/C13H21O5PS2/c1-5-9-20-19(14,17-6-2)18-12-8-7-11(21(4)15)10-13(12)16-3/h7-8,10H,5-6,9H2,1-4H3
InChIKeyBTVRRTTYRKXHQO-UHFFFAOYSA-N
XLogP4.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,4-dichloro-2-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
CID 21489075
1-(4-chlorophenyl)sulfinyl-4-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
CID 12941004
1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]-N-methoxyethanimine
CID 88711008
4-bromo-2-[2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxyethenyl]-1-methoxybenzene
CID 88836165
7-[ethoxy(propylsulfanyl)phosphoryl]oxy-2,2-dimethyl-3H-1-benzofuran
CID 13420482
[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylcarbamic acid
CID 175221165
1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,2,2-trifluoroethylsulfanyl)benzene
CID 13272083
methyl N-[[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]carbamate
CID 57018896
2-methoxy-6-methylsulfinylnaphthalene-1-carbaldehyde
CID 145071221
(2-bromophenyl) 4-[ethoxy(pentylsulfanyl)phosphoryl]oxy-2-methoxybenzenesulfonate
CID 20571771
2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-phenylacetonitrile
CID 13392532
1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-hexylsulfonylacridine
CID 54474210

Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-methoxy-4-methylsulfinylbenzene?
The IUPAC name of 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-methoxy-4-methylsulfinylbenzene (CID 12881481) is 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-methoxy-4-methylsulfinylbenzene.
What is the SMILES notation for 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-methoxy-4-methylsulfinylbenzene?
The canonical SMILES for 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-methoxy-4-methylsulfinylbenzene is CCCSP(=O)(OCC)Oc1ccc(S(C)=O)cc1OC.
What is the InChIKey of 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-methoxy-4-methylsulfinylbenzene?
The InChIKey is BTVRRTTYRKXHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O5PS2/c1-5-9-20-19(14,17-6-2)18-12-8-7-11(21(4)15)10-13(12)16-3/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-methoxy-4-methylsulfinylbenzene?
1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-methoxy-4-methylsulfinylbenzene has a molecular weight of 352.41 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-methoxy-4-methylsulfinylbenzene is sourced from PubChem (CID 12881481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).