ethane;(2E,4Z)-3-(ethylsulfanylmethyl)octa-2,4-diene;(2E)-3-methylhexa-2,5-dien-2-amine

C22H45NS — CID 143697585

IUPACethane;(2E,4Z)-3-(ethylsulfanylmethyl)octa-2,4-diene;(2E)-3-methylhexa-2,5-dien-2-amine
SMILESC/C=C(\C=C/CCC)CSCC.C=CC/C(C)=C(\C)N.CC.CC
InChIInChI=1S/C11H20S.C7H13N.2C2H6/c1-4-7-8-9-11(5-2)10-12-6-3;1-4-5-6(2)7(3)8;2*1-2/h5,8-9H,4,6-7,10H2,1-3H3;4H,1,5,8H2,2-3H3;2*1-2H3/b9-8-,11-5+;7-6+;;
InChIKeyDBHFPIUEEZZXCL-KHQDWEJNSA-N
MW355.68 g/mol
LogP7.91
Rot. Bonds8

About ethane;(2E,4Z)-3-(ethylsulfanylmethyl)octa-2,4-diene;(2E)-3-methylhexa-2,5-dien-2-amine

ethane;(2E,4Z)-3-(ethylsulfanylmethyl)octa-2,4-diene;(2E)-3-methylhexa-2,5-dien-2-amine (PubChem CID 143697585) has the molecular formula C22H45NS and a molecular weight of 355.68 g/mol. Its IUPAC name is ethane;(2E,4Z)-3-(ethylsulfanylmethyl)octa-2,4-diene;(2E)-3-methylhexa-2,5-dien-2-amine.

Molecular Properties

Compound Nameethane;(2E,4Z)-3-(ethylsulfanylmethyl)octa-2,4-diene;(2E)-3-methylhexa-2,5-dien-2-amine
PubChem CID143697585
Molecular FormulaC22H45NS
Molecular Weight355.68 g/mol
Exact Mass355.33
IUPAC Nameethane;(2E,4Z)-3-(ethylsulfanylmethyl)octa-2,4-diene;(2E)-3-methylhexa-2,5-dien-2-amine
SMILESC/C=C(\C=C/CCC)CSCC.C=CC/C(C)=C(\C)N.CC.CC
InChIInChI=1S/C11H20S.C7H13N.2C2H6/c1-4-7-8-9-11(5-2)10-12-6-3;1-4-5-6(2)7(3)8;2*1-2/h5,8-9H,4,6-7,10H2,1-3H3;4H,1,5,8H2,2-3H3;2*1-2H3/b9-8-,11-5+;7-6+;;
InChIKeyDBHFPIUEEZZXCL-KHQDWEJNSA-N
XLogP7.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.68
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4Z)-3-(ethylsulfanylmethyl)octa-2,4-diene;(2E)-3-methylhexa-2,5-dien-2-amine?
The IUPAC name of ethane;(2E,4Z)-3-(ethylsulfanylmethyl)octa-2,4-diene;(2E)-3-methylhexa-2,5-dien-2-amine (CID 143697585) is ethane;(2E,4Z)-3-(ethylsulfanylmethyl)octa-2,4-diene;(2E)-3-methylhexa-2,5-dien-2-amine.
What is the SMILES notation for ethane;(2E,4Z)-3-(ethylsulfanylmethyl)octa-2,4-diene;(2E)-3-methylhexa-2,5-dien-2-amine?
The canonical SMILES for ethane;(2E,4Z)-3-(ethylsulfanylmethyl)octa-2,4-diene;(2E)-3-methylhexa-2,5-dien-2-amine is C/C=C(\C=C/CCC)CSCC.C=CC/C(C)=C(\C)N.CC.CC.
What is the InChIKey of ethane;(2E,4Z)-3-(ethylsulfanylmethyl)octa-2,4-diene;(2E)-3-methylhexa-2,5-dien-2-amine?
The InChIKey is DBHFPIUEEZZXCL-KHQDWEJNSA-N. The full InChI is InChI=1S/C11H20S.C7H13N.2C2H6/c1-4-7-8-9-11(5-2)10-12-6-3;1-4-5-6(2)7(3)8;2*1-2/h5,8-9H,4,6-7,10H2,1-3H3;4H,1,5,8H2,2-3H3;2*1-2H3/b9-8-,11-5+;7-6+;;.
What are the key properties of ethane;(2E,4Z)-3-(ethylsulfanylmethyl)octa-2,4-diene;(2E)-3-methylhexa-2,5-dien-2-amine?
ethane;(2E,4Z)-3-(ethylsulfanylmethyl)octa-2,4-diene;(2E)-3-methylhexa-2,5-dien-2-amine has a molecular weight of 355.68 g/mol, XLogP of 7.91, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4Z)-3-(ethylsulfanylmethyl)octa-2,4-diene;(2E)-3-methylhexa-2,5-dien-2-amine is sourced from PubChem (CID 143697585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).