ethane;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole

C14H24N2OS — CID 142363857

IUPACethane;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole
SMILESC=C(C)/C=C\C(=C)c1nnc(SC)o1.CC.CC
InChIInChI=1S/C10H12N2OS.2C2H6/c1-7(2)5-6-8(3)9-11-12-10(13-9)14-4;2*1-2/h5-6H,1,3H2,2,4H3;2*1-2H3/b6-5-;;
InChIKeyRTXBUIDJBFVAMQ-XNOMRPDFSA-N
MW268.43 g/mol
LogP4.99
Rot. Bonds4

About ethane;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole

ethane;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole (PubChem CID 142363857) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is ethane;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Nameethane;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole
PubChem CID142363857
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Nameethane;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole
SMILESC=C(C)/C=C\C(=C)c1nnc(SC)o1.CC.CC
InChIInChI=1S/C10H12N2OS.2C2H6/c1-7(2)5-6-8(3)9-11-12-10(13-9)14-4;2*1-2/h5-6H,1,3H2,2,4H3;2*1-2H3/b6-5-;;
InChIKeyRTXBUIDJBFVAMQ-XNOMRPDFSA-N
XLogP4.99
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole with MolForge

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Related Compounds

2-Cyclohexa-1,5-dien-1-yl-5-methylsulfanyl-1,3,4-oxadiazole
CID 89299680
2-Hepta-1,3,5-trien-4-yl-5-methyl-1,3,4-oxadiazole
CID 123142500
2-Methyl-5-(5-methylocta-1,3,5-trien-2-yl)-1,3,4-oxadiazole
CID 123504577
2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-[(2Z,4Z)-hexa-2,4-dienyl]-1,3,4-oxadiazole
CID 134485087
ethane;2-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole
CID 142363844
2-Methylsulfanyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole
CID 142513509
ethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-5-[(2E)-6-methylocta-2,4,7-trien-2-yl]-1,3,4-oxadiazole
CID 142995525
ethane;2-[(3E,5Z)-8-ethenylundeca-3,5,8-trien-4-yl]-5-methyl-1,3,4-oxadiazole
CID 142996586
2-ethyl-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole
CID 143043509
ethene;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole;methanethiol
CID 143108400
2-Cyclohepta-1,3,6-trien-1-yl-5-methyl-1,3,4-oxadiazole;propane
CID 143217369
2-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole
CID 143317667

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole?
The IUPAC name of ethane;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole (CID 142363857) is ethane;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for ethane;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole?
The canonical SMILES for ethane;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole is C=C(C)/C=C\C(=C)c1nnc(SC)o1.CC.CC.
What is the InChIKey of ethane;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole?
The InChIKey is RTXBUIDJBFVAMQ-XNOMRPDFSA-N. The full InChI is InChI=1S/C10H12N2OS.2C2H6/c1-7(2)5-6-8(3)9-11-12-10(13-9)14-4;2*1-2/h5-6H,1,3H2,2,4H3;2*1-2H3/b6-5-;;.
What are the key properties of ethane;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole?
ethane;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole has a molecular weight of 268.43 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 142363857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).