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

C18H28O4P2S3 — CID 126536393

IUPAC2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane
SMILESCC1(C)COP(SCc2ccccc2CSP2(=S)OCC(C)(C)CO2)OC1
InChIInChI=1S/C18H28O4P2S3/c1-17(2)11-19-23(20-12-17)26-9-15-7-5-6-8-16(15)10-27-24(25)21-13-18(3,4)14-22-24/h5-8H,9-14H2,1-4H3
InChIKeyUIBDGVVJWQXCHL-UHFFFAOYSA-N
MW466.57 g/mol
LogP6.75
Rot. Bonds6

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

2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane (PubChem CID 126536393) has the molecular formula C18H28O4P2S3 and a molecular weight of 466.57 g/mol. Its IUPAC name is 2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane.

Molecular Properties

Compound Name2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane
PubChem CID126536393
Molecular FormulaC18H28O4P2S3
Molecular Weight466.57 g/mol
Exact Mass466.06
IUPAC Name2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane
SMILESCC1(C)COP(SCc2ccccc2CSP2(=S)OCC(C)(C)CO2)OC1
InChIInChI=1S/C18H28O4P2S3/c1-17(2)11-19-23(20-12-17)26-9-15-7-5-6-8-16(15)10-27-24(25)21-13-18(3,4)14-22-24/h5-8H,9-14H2,1-4H3
InChIKeyUIBDGVVJWQXCHL-UHFFFAOYSA-N
XLogP6.75
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane?
The IUPAC name of 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) is 2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane.
What is the SMILES notation for 2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane?
The canonical SMILES for 2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane is CC1(C)COP(SCc2ccccc2CSP2(=S)OCC(C)(C)CO2)OC1.
What is the InChIKey of 2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane?
The InChIKey is UIBDGVVJWQXCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4P2S3/c1-17(2)11-19-23(20-12-17)26-9-15-7-5-6-8-16(15)10-27-24(25)21-13-18(3,4)14-22-24/h5-8H,9-14H2,1-4H3.
What are the key properties of 2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane?
2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane has a molecular weight of 466.57 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane is sourced from PubChem (CID 126536393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).