oct-1-en-4-yloxymethanedithioic acid

C9H16OS2 — CID 88696444

IUPACoct-1-en-4-yloxymethanedithioic acid
SMILESC=CCC(CCCC)OC(=S)S
InChIInChI=1S/C9H16OS2/c1-3-5-7-8(6-4-2)10-9(11)12/h4,8H,2-3,5-7H2,1H3,(H,11,12)
InChIKeyDWDVASHWLVVTDE-UHFFFAOYSA-N
MW204.36 g/mol
LogP3.35
Rot. Bonds6

About oct-1-en-4-yloxymethanedithioic acid

oct-1-en-4-yloxymethanedithioic acid (PubChem CID 88696444) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is oct-1-en-4-yloxymethanedithioic acid.

Molecular Properties

Compound Nameoct-1-en-4-yloxymethanedithioic acid
PubChem CID88696444
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Nameoct-1-en-4-yloxymethanedithioic acid
SMILESC=CCC(CCCC)OC(=S)S
InChIInChI=1S/C9H16OS2/c1-3-5-7-8(6-4-2)10-9(11)12/h4,8H,2-3,5-7H2,1H3,(H,11,12)
InChIKeyDWDVASHWLVVTDE-UHFFFAOYSA-N
XLogP3.35
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze oct-1-en-4-yloxymethanedithioic acid 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

4-oct-1-en-4-ylperoxyoct-1-ene
CID 87401104
non-1-en-4-yl propanoate
CID 139804434
nonadec-1-en-4-yl prop-2-enoate
CID 11393552
oct-1-en-4-yl formate
CID 87501677
4-methoxynon-1-ene
CID 13284925
tert-butyl [(4R)-heptadec-1-en-4-yl] carbonate
CID 46834775
4-ethenoxyundec-1-ene
CID 101420327
oct-1-en-4-ylboronic acid
CID 87441158
3-butoxyhex-5-en-1-ol
CID 90780016
4-(methoxymethoxy)non-1-ene
CID 14592865
ethylbenzene;hydrogen peroxide;4-hydroperoxyoct-1-ene
CID 175241821
tributyl(dec-1-en-4-yloxymethyl)stannane
CID 71337213

Frequently Asked Questions

What is the IUPAC name of oct-1-en-4-yloxymethanedithioic acid?
The IUPAC name of oct-1-en-4-yloxymethanedithioic acid (CID 88696444) is oct-1-en-4-yloxymethanedithioic acid.
What is the SMILES notation for oct-1-en-4-yloxymethanedithioic acid?
The canonical SMILES for oct-1-en-4-yloxymethanedithioic acid is C=CCC(CCCC)OC(=S)S.
What is the InChIKey of oct-1-en-4-yloxymethanedithioic acid?
The InChIKey is DWDVASHWLVVTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS2/c1-3-5-7-8(6-4-2)10-9(11)12/h4,8H,2-3,5-7H2,1H3,(H,11,12).
What are the key properties of oct-1-en-4-yloxymethanedithioic acid?
oct-1-en-4-yloxymethanedithioic acid has a molecular weight of 204.36 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-en-4-yloxymethanedithioic acid is sourced from PubChem (CID 88696444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).