2-[[2-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide

C18H28O6P2S2 — CID 59747014

IUPAC2-[[2-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCC1(C)COP(=O)(SCc2ccccc2CSP2(=O)OCC(C)(C)CO2)OC1
InChIInChI=1S/C18H28O6P2S2/c1-17(2)11-21-25(19,22-12-17)27-9-15-7-5-6-8-16(15)10-28-26(20)23-13-18(3,4)14-24-26/h5-8H,9-14H2,1-4H3
InChIKeyAGSWMFPFILGIBC-UHFFFAOYSA-N
MW466.50 g/mol
LogP6.52
Rot. Bonds6

About 2-[[2-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide

2-[[2-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 59747014) has the molecular formula C18H28O6P2S2 and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-[[2-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name2-[[2-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID59747014
Molecular FormulaC18H28O6P2S2
Molecular Weight466.50 g/mol
Exact Mass466.08
IUPAC Name2-[[2-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCC1(C)COP(=O)(SCc2ccccc2CSP2(=O)OCC(C)(C)CO2)OC1
InChIInChI=1S/C18H28O6P2S2/c1-17(2)11-21-25(19,22-12-17)27-9-15-7-5-6-8-16(15)10-28-26(20)23-13-18(3,4)14-24-26/h5-8H,9-14H2,1-4H3
InChIKeyAGSWMFPFILGIBC-UHFFFAOYSA-N
XLogP6.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane
CID 126536393
2-[4-[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]but-2-enylsulfanyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 123618486
5,5-dimethyl-2-(methylsulfanylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide
CID 23415598
2-[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 23416328
1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-N,N-bis[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]methanamine
CID 102064719
N-(fluoren-9-ylidenemethyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-amine
CID 134934636
2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanyl-1,3,2-dioxaphosphinan-2-ium
CID 126536423
(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methanol
CID 18981617
(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl) 2,2-dimethylpropanedithioate
CID 102373418
3,9-bis[2-(2-methylphenyl)ethyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide
CID 139977734
dimethyl 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3-methylnaphthalene-1,2-dicarboxylate
CID 51050964
[1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1-phenylethyl] acetate
CID 54128377

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 2-[[2-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide (CID 59747014) is 2-[[2-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 2-[[2-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 2-[[2-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide is CC1(C)COP(=O)(SCc2ccccc2CSP2(=O)OCC(C)(C)CO2)OC1.
What is the InChIKey of 2-[[2-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is AGSWMFPFILGIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O6P2S2/c1-17(2)11-21-25(19,22-12-17)27-9-15-7-5-6-8-16(15)10-28-26(20)23-13-18(3,4)14-24-26/h5-8H,9-14H2,1-4H3.
What are the key properties of 2-[[2-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
2-[[2-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 466.50 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 59747014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).