1,1-diiodoethane;iodoethane;methane;methylsulfanylmethane;methylsulfinylmethane;dihydrate

C38H125I3O13S12 — CID 158137676

IUPAC1,1-diiodoethane;iodoethane;methane;methylsulfanylmethane;methylsulfinylmethane;dihydrate
SMILESC.C.C.C.C.C.C.C.C.C.CC(I)I.CCI.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CSC.O.O
InChIInChI=1S/C2H4I2.C2H5I.11C2H6OS.C2H6S.10CH4.2H2O/c1-2(3)4;1-2-3;11*1-4(2)3;1-3-2;;;;;;;;;;;;/h2H,1H3;2H2,1H3;11*1-2H3;1-2H3;10*1H4;2*1H2
InChIKeyGFORMZCPQBOBSD-UHFFFAOYSA-N
MW1555.92 g/mol
LogP9.28
Rot. Bonds

About 1,1-diiodoethane;iodoethane;methane;methylsulfanylmethane;methylsulfinylmethane;dihydrate

1,1-diiodoethane;iodoethane;methane;methylsulfanylmethane;methylsulfinylmethane;dihydrate (PubChem CID 158137676) has the molecular formula C38H125I3O13S12 and a molecular weight of 1555.92 g/mol. Its IUPAC name is 1,1-diiodoethane;iodoethane;methane;methylsulfanylmethane;methylsulfinylmethane;dihydrate.

Molecular Properties

Compound Name1,1-diiodoethane;iodoethane;methane;methylsulfanylmethane;methylsulfinylmethane;dihydrate
PubChem CID158137676
Molecular FormulaC38H125I3O13S12
Molecular Weight1555.92 g/mol
Exact Mass1554.29
IUPAC Name1,1-diiodoethane;iodoethane;methane;methylsulfanylmethane;methylsulfinylmethane;dihydrate
SMILESC.C.C.C.C.C.C.C.C.C.CC(I)I.CCI.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CSC.O.O
InChIInChI=1S/C2H4I2.C2H5I.11C2H6OS.C2H6S.10CH4.2H2O/c1-2(3)4;1-2-3;11*1-4(2)3;1-3-2;;;;;;;;;;;;/h2H,1H3;2H2,1H3;11*1-2H3;1-2H3;10*1H4;2*1H2
InChIKeyGFORMZCPQBOBSD-UHFFFAOYSA-N
XLogP9.28
TPSA250.77 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001555.92
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1,1-diiodoethane;iodoethane;methane;methylsulfanylmethane;methylsulfinylmethane;dihydrate with MolForge

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

Launch Full Analysis

Related Compounds

magnesium;hydride;iodoethane
CID 172995056
iodo(1,2-13C2)ethane
CID 10855737
methylsulfinylmethane
CID 21183497
sodium;methylsulfinylmethane;hydroxide;hydrate
CID 131740685
methylsulfanylethane;sulfur trioxide
CID 159085380
argon;iodoethane
CID 22146514
iodoethane;zinc
CID 87126812
potassium methylsulfinylmethane
CID 22410893
N,N-diethylethanamine;methylsulfinylmethane
CID 86583882
ethoxyethane;methylsulfinylmethane
CID 19869614
ethanol;methylsulfanylmethane;hydrate
CID 172863799
methylsulfinylmethane;rhodium(3+);trichloride
CID 172999990

Frequently Asked Questions

What is the IUPAC name of 1,1-diiodoethane;iodoethane;methane;methylsulfanylmethane;methylsulfinylmethane;dihydrate?
The IUPAC name of 1,1-diiodoethane;iodoethane;methane;methylsulfanylmethane;methylsulfinylmethane;dihydrate (CID 158137676) is 1,1-diiodoethane;iodoethane;methane;methylsulfanylmethane;methylsulfinylmethane;dihydrate.
What is the SMILES notation for 1,1-diiodoethane;iodoethane;methane;methylsulfanylmethane;methylsulfinylmethane;dihydrate?
The canonical SMILES for 1,1-diiodoethane;iodoethane;methane;methylsulfanylmethane;methylsulfinylmethane;dihydrate is C.C.C.C.C.C.C.C.C.C.CC(I)I.CCI.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CSC.O.O.
What is the InChIKey of 1,1-diiodoethane;iodoethane;methane;methylsulfanylmethane;methylsulfinylmethane;dihydrate?
The InChIKey is GFORMZCPQBOBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4I2.C2H5I.11C2H6OS.C2H6S.10CH4.2H2O/c1-2(3)4;1-2-3;11*1-4(2)3;1-3-2;;;;;;;;;;;;/h2H,1H3;2H2,1H3;11*1-2H3;1-2H3;10*1H4;2*1H2.
What are the key properties of 1,1-diiodoethane;iodoethane;methane;methylsulfanylmethane;methylsulfinylmethane;dihydrate?
1,1-diiodoethane;iodoethane;methane;methylsulfanylmethane;methylsulfinylmethane;dihydrate has a molecular weight of 1555.92 g/mol, XLogP of 9.28, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diiodoethane;iodoethane;methane;methylsulfanylmethane;methylsulfinylmethane;dihydrate is sourced from PubChem (CID 158137676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).