(3E,5Z)-1-prop-1-en-2-ylsulfanylocta-3,5,7-trien-3-amine

C11H17NS — CID 89319078

IUPAC(3E,5Z)-1-prop-1-en-2-ylsulfanylocta-3,5,7-trien-3-amine
SMILESC=C/C=C\C=C(\N)CCSC(=C)C
InChIInChI=1S/C11H17NS/c1-4-5-6-7-11(12)8-9-13-10(2)3/h4-7H,1-2,8-9,12H2,3H3/b6-5-,11-7+
InChIKeyKVEJOPTWKXBOSW-GNLLZQBYSA-N
MW195.33 g/mol
LogP3.23
Rot. Bonds6

About (3E,5Z)-1-prop-1-en-2-ylsulfanylocta-3,5,7-trien-3-amine

(3E,5Z)-1-prop-1-en-2-ylsulfanylocta-3,5,7-trien-3-amine (PubChem CID 89319078) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is (3E,5Z)-1-prop-1-en-2-ylsulfanylocta-3,5,7-trien-3-amine.

Molecular Properties

Compound Name(3E,5Z)-1-prop-1-en-2-ylsulfanylocta-3,5,7-trien-3-amine
PubChem CID89319078
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name(3E,5Z)-1-prop-1-en-2-ylsulfanylocta-3,5,7-trien-3-amine
SMILESC=C/C=C\C=C(\N)CCSC(=C)C
InChIInChI=1S/C11H17NS/c1-4-5-6-7-11(12)8-9-13-10(2)3/h4-7H,1-2,8-9,12H2,3H3/b6-5-,11-7+
InChIKeyKVEJOPTWKXBOSW-GNLLZQBYSA-N
XLogP3.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-1-prop-1-en-2-ylsulfanylocta-3,5,7-trien-3-amine?
The IUPAC name of (3E,5Z)-1-prop-1-en-2-ylsulfanylocta-3,5,7-trien-3-amine (CID 89319078) is (3E,5Z)-1-prop-1-en-2-ylsulfanylocta-3,5,7-trien-3-amine.
What is the SMILES notation for (3E,5Z)-1-prop-1-en-2-ylsulfanylocta-3,5,7-trien-3-amine?
The canonical SMILES for (3E,5Z)-1-prop-1-en-2-ylsulfanylocta-3,5,7-trien-3-amine is C=C/C=C\C=C(\N)CCSC(=C)C.
What is the InChIKey of (3E,5Z)-1-prop-1-en-2-ylsulfanylocta-3,5,7-trien-3-amine?
The InChIKey is KVEJOPTWKXBOSW-GNLLZQBYSA-N. The full InChI is InChI=1S/C11H17NS/c1-4-5-6-7-11(12)8-9-13-10(2)3/h4-7H,1-2,8-9,12H2,3H3/b6-5-,11-7+.
What are the key properties of (3E,5Z)-1-prop-1-en-2-ylsulfanylocta-3,5,7-trien-3-amine?
(3E,5Z)-1-prop-1-en-2-ylsulfanylocta-3,5,7-trien-3-amine has a molecular weight of 195.33 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-1-prop-1-en-2-ylsulfanylocta-3,5,7-trien-3-amine is sourced from PubChem (CID 89319078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).