ethene;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole;methanethiol

C12H20N2OS — CID 143108400

IUPACethene;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole;methanethiol
SMILESC/C=C\C(=C/C)c1nnc(C)o1.C=C.CS
InChIInChI=1S/C9H12N2O.C2H4.CH4S/c1-4-6-8(5-2)9-11-10-7(3)12-9;2*1-2/h4-6H,1-3H3;1-2H2;2H,1H3/b6-4-,8-5+;;
InChIKeyDGQDZMRNGZFYNK-WGVBJJOMSA-N
MW240.37 g/mol
LogP3.71
Rot. Bonds2

About ethene;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole;methanethiol

ethene;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole;methanethiol (PubChem CID 143108400) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is ethene;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole;methanethiol.

Molecular Properties

Compound Nameethene;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole;methanethiol
PubChem CID143108400
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Nameethene;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole;methanethiol
SMILESC/C=C\C(=C/C)c1nnc(C)o1.C=C.CS
InChIInChI=1S/C9H12N2O.C2H4.CH4S/c1-4-6-8(5-2)9-11-10-7(3)12-9;2*1-2/h4-6H,1-3H3;1-2H2;2H,1H3/b6-4-,8-5+;;
InChIKeyDGQDZMRNGZFYNK-WGVBJJOMSA-N
XLogP3.71
TPSA38.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole;methanethiol?
The IUPAC name of ethene;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole;methanethiol (CID 143108400) is ethene;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole;methanethiol.
What is the SMILES notation for ethene;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole;methanethiol?
The canonical SMILES for ethene;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole;methanethiol is C/C=C\C(=C/C)c1nnc(C)o1.C=C.CS.
What is the InChIKey of ethene;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole;methanethiol?
The InChIKey is DGQDZMRNGZFYNK-WGVBJJOMSA-N. The full InChI is InChI=1S/C9H12N2O.C2H4.CH4S/c1-4-6-8(5-2)9-11-10-7(3)12-9;2*1-2/h4-6H,1-3H3;1-2H2;2H,1H3/b6-4-,8-5+;;.
What are the key properties of ethene;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole;methanethiol?
ethene;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole;methanethiol has a molecular weight of 240.37 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole;methanethiol is sourced from PubChem (CID 143108400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).