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

C14H26O5P2S3 — CID 123618486

About 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

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 (PubChem CID 123618486) has the molecular formula C14H26O5P2S3 and a molecular weight of 432.51 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 123618486
• Molecular Formula: C14H26O5P2S3
• Molecular Weight: 432.51 g/mol
• Exact Mass: 432.04
• IUPAC Name: 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
• SMILES: CC1(C)COP(=O)(SCC=CCSP2(=S)OCC(C)(C)CO2)OC1
• InChI: InChI=1S/C14H26O5P2S3/c1-13(2)9-16-20(15,17-10-13)23-7-5-6-8-24-21(22)18-11-14(3,4)12-19-21/h5-6H,7-12H2,1-4H3
• InChIKey: UDRRCEKOYHAQSC-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 53.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.51
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)COP(=O)(SCC=CCSP2(=S)OCC(C)(C)CO2)OC1.

What is the InChIKey of 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?

The InChIKey is UDRRCEKOYHAQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5P2S3/c1-13(2)9-16-20(15,17-10-13)23-7-5-6-8-24-21(22)18-11-14(3,4)12-19-21/h5-6H,7-12H2,1-4H3.

What are the key properties of 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?

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 has a molecular weight of 432.51 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 123618486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).