3-ethanethioylsulfanylpropyl ethanedithioate;formaldehyde;methane

C11H26OS4 — CID 157267642

IUPAC3-ethanethioylsulfanylpropyl ethanedithioate;formaldehyde;methane
SMILESC.C.C.C=O.CC(=S)SCCCSC(C)=S
InChIInChI=1S/C7H12S4.CH2O.3CH4/c1-6(8)10-4-3-5-11-7(2)9;1-2;;;/h3-5H2,1-2H3;1H2;3*1H4
InChIKeyAYEIAFQUKCTDQN-UHFFFAOYSA-N
MW302.60 g/mol
LogP5.26
Rot. Bonds4

About 3-ethanethioylsulfanylpropyl ethanedithioate;formaldehyde;methane

3-ethanethioylsulfanylpropyl ethanedithioate;formaldehyde;methane (PubChem CID 157267642) has the molecular formula C11H26OS4 and a molecular weight of 302.60 g/mol. Its IUPAC name is 3-ethanethioylsulfanylpropyl ethanedithioate;formaldehyde;methane.

Molecular Properties

Compound Name3-ethanethioylsulfanylpropyl ethanedithioate;formaldehyde;methane
PubChem CID157267642
Molecular FormulaC11H26OS4
Molecular Weight302.60 g/mol
Exact Mass302.09
IUPAC Name3-ethanethioylsulfanylpropyl ethanedithioate;formaldehyde;methane
SMILESC.C.C.C=O.CC(=S)SCCCSC(C)=S
InChIInChI=1S/C7H12S4.CH2O.3CH4/c1-6(8)10-4-3-5-11-7(2)9;1-2;;;/h3-5H2,1-2H3;1H2;3*1H4
InChIKeyAYEIAFQUKCTDQN-UHFFFAOYSA-N
XLogP5.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.60
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-ethanethioylsulfanylpropyl ethanedithioate;formaldehyde;methane 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

pentyl ethanedithioate
CID 157162445
2-oxopropyl ethanedithioate
CID 89230036
benzene;ethyl ethanedithioate;methane;propane
CID 160757498
S-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate
CID 18991460
1-prop-1-en-2-ylsulfanylbutane
CID 88558402
butylsulfanyl(propylsulfanyl)methanone
CID 101135926
hexadecyl 2-acetyl-3-oxobutanedithioate
CID 174620875
(2-amino-2-oxoethyl) ethanedithioate;methane;N-methanidylacetamide;tungsten
CID 158594528
[2,4,5-tris(ethanethioylsulfanylmethyl)phenyl]methyl ethanedithioate
CID 20732719
ethanethioylsulfanyl 2-ethanethioylsulfanylacetate
CID 175129120
S-[2-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propylsulfanyl]ethyl] 2-methylprop-2-enethioate
CID 15218572
4-carbamothioylsulfanylbutyl carbamodithioate;copper
CID 87342350

Frequently Asked Questions

What is the IUPAC name of 3-ethanethioylsulfanylpropyl ethanedithioate;formaldehyde;methane?
The IUPAC name of 3-ethanethioylsulfanylpropyl ethanedithioate;formaldehyde;methane (CID 157267642) is 3-ethanethioylsulfanylpropyl ethanedithioate;formaldehyde;methane.
What is the SMILES notation for 3-ethanethioylsulfanylpropyl ethanedithioate;formaldehyde;methane?
The canonical SMILES for 3-ethanethioylsulfanylpropyl ethanedithioate;formaldehyde;methane is C.C.C.C=O.CC(=S)SCCCSC(C)=S.
What is the InChIKey of 3-ethanethioylsulfanylpropyl ethanedithioate;formaldehyde;methane?
The InChIKey is AYEIAFQUKCTDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S4.CH2O.3CH4/c1-6(8)10-4-3-5-11-7(2)9;1-2;;;/h3-5H2,1-2H3;1H2;3*1H4.
What are the key properties of 3-ethanethioylsulfanylpropyl ethanedithioate;formaldehyde;methane?
3-ethanethioylsulfanylpropyl ethanedithioate;formaldehyde;methane has a molecular weight of 302.60 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethanethioylsulfanylpropyl ethanedithioate;formaldehyde;methane is sourced from PubChem (CID 157267642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).