1-[bis(diethoxyphosphoryl)methylsulfanyl]-4-propan-2-ylsulfanylbenzene

C18H32O6P2S2 — CID 21478252

IUPAC1-[bis(diethoxyphosphoryl)methylsulfanyl]-4-propan-2-ylsulfanylbenzene
SMILESCCOP(=O)(OCC)C(Sc1ccc(SC(C)C)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C18H32O6P2S2/c1-7-21-25(19,22-8-2)18(26(20,23-9-3)24-10-4)28-17-13-11-16(12-14-17)27-15(5)6/h11-15,18H,7-10H2,1-6H3
InChIKeyYMXSADDQGMDOEB-UHFFFAOYSA-N
MW470.53 g/mol
LogP7.09
Rot. Bonds14

About 1-[bis(diethoxyphosphoryl)methylsulfanyl]-4-propan-2-ylsulfanylbenzene

1-[bis(diethoxyphosphoryl)methylsulfanyl]-4-propan-2-ylsulfanylbenzene (PubChem CID 21478252) has the molecular formula C18H32O6P2S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is 1-[bis(diethoxyphosphoryl)methylsulfanyl]-4-propan-2-ylsulfanylbenzene.

Molecular Properties

Compound Name1-[bis(diethoxyphosphoryl)methylsulfanyl]-4-propan-2-ylsulfanylbenzene
PubChem CID21478252
Molecular FormulaC18H32O6P2S2
Molecular Weight470.53 g/mol
Exact Mass470.11
IUPAC Name1-[bis(diethoxyphosphoryl)methylsulfanyl]-4-propan-2-ylsulfanylbenzene
SMILESCCOP(=O)(OCC)C(Sc1ccc(SC(C)C)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C18H32O6P2S2/c1-7-21-25(19,22-8-2)18(26(20,23-9-3)24-10-4)28-17-13-11-16(12-14-17)27-15(5)6/h11-15,18H,7-10H2,1-6H3
InChIKeyYMXSADDQGMDOEB-UHFFFAOYSA-N
XLogP7.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(diethoxyphosphoryl)methylsulfanyl]-4-propan-2-ylsulfanylbenzene?
The IUPAC name of 1-[bis(diethoxyphosphoryl)methylsulfanyl]-4-propan-2-ylsulfanylbenzene (CID 21478252) is 1-[bis(diethoxyphosphoryl)methylsulfanyl]-4-propan-2-ylsulfanylbenzene.
What is the SMILES notation for 1-[bis(diethoxyphosphoryl)methylsulfanyl]-4-propan-2-ylsulfanylbenzene?
The canonical SMILES for 1-[bis(diethoxyphosphoryl)methylsulfanyl]-4-propan-2-ylsulfanylbenzene is CCOP(=O)(OCC)C(Sc1ccc(SC(C)C)cc1)P(=O)(OCC)OCC.
What is the InChIKey of 1-[bis(diethoxyphosphoryl)methylsulfanyl]-4-propan-2-ylsulfanylbenzene?
The InChIKey is YMXSADDQGMDOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O6P2S2/c1-7-21-25(19,22-8-2)18(26(20,23-9-3)24-10-4)28-17-13-11-16(12-14-17)27-15(5)6/h11-15,18H,7-10H2,1-6H3.
What are the key properties of 1-[bis(diethoxyphosphoryl)methylsulfanyl]-4-propan-2-ylsulfanylbenzene?
1-[bis(diethoxyphosphoryl)methylsulfanyl]-4-propan-2-ylsulfanylbenzene has a molecular weight of 470.53 g/mol, XLogP of 7.09, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(diethoxyphosphoryl)methylsulfanyl]-4-propan-2-ylsulfanylbenzene is sourced from PubChem (CID 21478252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).