(3E,5Z)-4-tert-butyl-1-(2,2-dimethylpropylsulfanyl)octa-3,5-dien-3-amine

C17H33NS — CID 130435642

IUPAC(3E,5Z)-4-tert-butyl-1-(2,2-dimethylpropylsulfanyl)octa-3,5-dien-3-amine
SMILESCC/C=C\C(=C(/N)CCSCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H33NS/c1-8-9-10-14(17(5,6)7)15(18)11-12-19-13-16(2,3)4/h9-10H,8,11-13,18H2,1-7H3/b10-9-,15-14+
InChIKeyXOFYJPXPKGLLCM-PJYIHAPCSA-N
MW283.53 g/mol
LogP5.38
Rot. Bonds6

About (3E,5Z)-4-tert-butyl-1-(2,2-dimethylpropylsulfanyl)octa-3,5-dien-3-amine

(3E,5Z)-4-tert-butyl-1-(2,2-dimethylpropylsulfanyl)octa-3,5-dien-3-amine (PubChem CID 130435642) has the molecular formula C17H33NS and a molecular weight of 283.53 g/mol. Its IUPAC name is (3E,5Z)-4-tert-butyl-1-(2,2-dimethylpropylsulfanyl)octa-3,5-dien-3-amine.

Molecular Properties

Compound Name(3E,5Z)-4-tert-butyl-1-(2,2-dimethylpropylsulfanyl)octa-3,5-dien-3-amine
PubChem CID130435642
Molecular FormulaC17H33NS
Molecular Weight283.53 g/mol
Exact Mass283.23
IUPAC Name(3E,5Z)-4-tert-butyl-1-(2,2-dimethylpropylsulfanyl)octa-3,5-dien-3-amine
SMILESCC/C=C\C(=C(/N)CCSCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H33NS/c1-8-9-10-14(17(5,6)7)15(18)11-12-19-13-16(2,3)4/h9-10H,8,11-13,18H2,1-7H3/b10-9-,15-14+
InChIKeyXOFYJPXPKGLLCM-PJYIHAPCSA-N
XLogP5.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.53
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-4-tert-butyl-1-(2,2-dimethylpropylsulfanyl)octa-3,5-dien-3-amine?
The IUPAC name of (3E,5Z)-4-tert-butyl-1-(2,2-dimethylpropylsulfanyl)octa-3,5-dien-3-amine (CID 130435642) is (3E,5Z)-4-tert-butyl-1-(2,2-dimethylpropylsulfanyl)octa-3,5-dien-3-amine.
What is the SMILES notation for (3E,5Z)-4-tert-butyl-1-(2,2-dimethylpropylsulfanyl)octa-3,5-dien-3-amine?
The canonical SMILES for (3E,5Z)-4-tert-butyl-1-(2,2-dimethylpropylsulfanyl)octa-3,5-dien-3-amine is CC/C=C\C(=C(/N)CCSCC(C)(C)C)C(C)(C)C.
What is the InChIKey of (3E,5Z)-4-tert-butyl-1-(2,2-dimethylpropylsulfanyl)octa-3,5-dien-3-amine?
The InChIKey is XOFYJPXPKGLLCM-PJYIHAPCSA-N. The full InChI is InChI=1S/C17H33NS/c1-8-9-10-14(17(5,6)7)15(18)11-12-19-13-16(2,3)4/h9-10H,8,11-13,18H2,1-7H3/b10-9-,15-14+.
What are the key properties of (3E,5Z)-4-tert-butyl-1-(2,2-dimethylpropylsulfanyl)octa-3,5-dien-3-amine?
(3E,5Z)-4-tert-butyl-1-(2,2-dimethylpropylsulfanyl)octa-3,5-dien-3-amine has a molecular weight of 283.53 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-4-tert-butyl-1-(2,2-dimethylpropylsulfanyl)octa-3,5-dien-3-amine is sourced from PubChem (CID 130435642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).