2,2-dimethyl-4-methylsulfanyl-3H-1-benzofuran;ethane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)

C16H34O7P2S3 — CID 173420094

IUPAC2,2-dimethyl-4-methylsulfanyl-3H-1-benzofuran;ethane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
SMILESCC.CCC.CSc1cccc2c1CC(C)(C)O2.OP(O)(O)=S.OP(O)(O)=S
InChIInChI=1S/C11H14OS.C3H8.C2H6.2H3O3PS/c1-11(2)7-8-9(12-11)5-4-6-10(8)13-3;1-3-2;1-2;2*1-4(2,3)5/h4-6H,7H2,1-3H3;3H2,1-2H3;1-2H3;2*(H3,1,2,3,5)
InChIKeyFVOKIIWFLKEBJN-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.94
Rot. Bonds1

About 2,2-dimethyl-4-methylsulfanyl-3H-1-benzofuran;ethane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)

2,2-dimethyl-4-methylsulfanyl-3H-1-benzofuran;ethane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane) (PubChem CID 173420094) has the molecular formula C16H34O7P2S3 and a molecular weight of 496.59 g/mol. Its IUPAC name is 2,2-dimethyl-4-methylsulfanyl-3H-1-benzofuran;ethane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane).

Molecular Properties

Compound Name2,2-dimethyl-4-methylsulfanyl-3H-1-benzofuran;ethane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
PubChem CID173420094
Molecular FormulaC16H34O7P2S3
Molecular Weight496.59 g/mol
Exact Mass496.09
IUPAC Name2,2-dimethyl-4-methylsulfanyl-3H-1-benzofuran;ethane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
SMILESCC.CCC.CSc1cccc2c1CC(C)(C)O2.OP(O)(O)=S.OP(O)(O)=S
InChIInChI=1S/C11H14OS.C3H8.C2H6.2H3O3PS/c1-11(2)7-8-9(12-11)5-4-6-10(8)13-3;1-3-2;1-2;2*1-4(2,3)5/h4-6H,7H2,1-3H3;3H2,1-2H3;1-2H3;2*(H3,1,2,3,5)
InChIKeyFVOKIIWFLKEBJN-UHFFFAOYSA-N
XLogP3.94
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 53.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-4-methylsulfanyl-3H-1-benzofuran;ethane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-methylsulfanyl-3H-1-benzofuran;ethane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
The IUPAC name of 2,2-dimethyl-4-methylsulfanyl-3H-1-benzofuran;ethane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane) (CID 173420094) is 2,2-dimethyl-4-methylsulfanyl-3H-1-benzofuran;ethane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane).
What is the SMILES notation for 2,2-dimethyl-4-methylsulfanyl-3H-1-benzofuran;ethane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
The canonical SMILES for 2,2-dimethyl-4-methylsulfanyl-3H-1-benzofuran;ethane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane) is CC.CCC.CSc1cccc2c1CC(C)(C)O2.OP(O)(O)=S.OP(O)(O)=S.
What is the InChIKey of 2,2-dimethyl-4-methylsulfanyl-3H-1-benzofuran;ethane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
The InChIKey is FVOKIIWFLKEBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS.C3H8.C2H6.2H3O3PS/c1-11(2)7-8-9(12-11)5-4-6-10(8)13-3;1-3-2;1-2;2*1-4(2,3)5/h4-6H,7H2,1-3H3;3H2,1-2H3;1-2H3;2*(H3,1,2,3,5).
What are the key properties of 2,2-dimethyl-4-methylsulfanyl-3H-1-benzofuran;ethane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
2,2-dimethyl-4-methylsulfanyl-3H-1-benzofuran;ethane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane) has a molecular weight of 496.59 g/mol, XLogP of 3.94, 1 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-methylsulfanyl-3H-1-benzofuran;ethane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane) is sourced from PubChem (CID 173420094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).