N-[(3E,5E)-2,6-dimethyl-7-prop-1-en-2-yloxyhepta-1,3,5-trien-3-yl]thiohydroxylamine

C12H19NOS — CID 130374425

IUPACN-[(3E,5E)-2,6-dimethyl-7-prop-1-en-2-yloxyhepta-1,3,5-trien-3-yl]thiohydroxylamine
SMILESC=C(C)OC/C(C)=C/C=C(/NS)C(=C)C
InChIInChI=1S/C12H19NOS/c1-9(2)12(13-15)7-6-11(5)8-14-10(3)4/h6-7,13,15H,1,3,8H2,2,4-5H3/b11-6+,12-7+
InChIKeyIKYWQDJSXXNOFM-GNXRPPCSSA-N
MW225.36 g/mol
LogP3.38
Rot. Bonds6

About N-[(3E,5E)-2,6-dimethyl-7-prop-1-en-2-yloxyhepta-1,3,5-trien-3-yl]thiohydroxylamine

N-[(3E,5E)-2,6-dimethyl-7-prop-1-en-2-yloxyhepta-1,3,5-trien-3-yl]thiohydroxylamine (PubChem CID 130374425) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is N-[(3E,5E)-2,6-dimethyl-7-prop-1-en-2-yloxyhepta-1,3,5-trien-3-yl]thiohydroxylamine.

Molecular Properties

Compound NameN-[(3E,5E)-2,6-dimethyl-7-prop-1-en-2-yloxyhepta-1,3,5-trien-3-yl]thiohydroxylamine
PubChem CID130374425
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC NameN-[(3E,5E)-2,6-dimethyl-7-prop-1-en-2-yloxyhepta-1,3,5-trien-3-yl]thiohydroxylamine
SMILESC=C(C)OC/C(C)=C/C=C(/NS)C(=C)C
InChIInChI=1S/C12H19NOS/c1-9(2)12(13-15)7-6-11(5)8-14-10(3)4/h6-7,13,15H,1,3,8H2,2,4-5H3/b11-6+,12-7+
InChIKeyIKYWQDJSXXNOFM-GNXRPPCSSA-N
XLogP3.38
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[(3E,5E)-2,6-dimethyl-7-prop-1-en-2-yloxyhepta-1,3,5-trien-3-yl]thiohydroxylamine with MolForge

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Related Compounds

(3E,5Z,7E)-5-methoxy-6,7-dimethylnona-3,5,7-trien-3-amine
CID 89240453
(3E,5Z)-3,7-dimethoxy-5-methylhepta-1,3,5-trien-2-amine
CID 90137721
(2E,4Z,6Z)-5-ethoxy-4-[(E)-prop-1-enyl]octa-2,4,6-trien-2-amine
CID 126711921
2-ethyl-4-methyl-2H-pyran-5-amine
CID 134420951
ethane;(2E,4E)-3-methyl-4-propoxyhepta-2,4,6-trien-2-amine
CID 141915048
Methane;5-methoxy-7-methylcyclohepta-1,3,6-trien-1-amine
CID 141984571
(3E)-4-ethenyl-5-propoxyhexa-1,3,5-trien-2-amine
CID 142026809
ethane;methane;(3Z)-5-methoxy-3-methylhexa-1,3,5-trien-2-amine;propane
CID 142239242
(3Z)-5-methoxy-3-methylhexa-1,3,5-trien-2-amine
CID 142239243
(3E)-2-methoxy-5-methylideneocta-1,3-dien-3-amine
CID 142536205
(3E,5E)-5-methoxy-2-methylhepta-1,3,5-trien-3-amine
CID 143186298
ethane;(3E,5Z)-2-methoxy-5-methylhepta-1,3,5-trien-3-amine
CID 143256404

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-2,6-dimethyl-7-prop-1-en-2-yloxyhepta-1,3,5-trien-3-yl]thiohydroxylamine?
The IUPAC name of N-[(3E,5E)-2,6-dimethyl-7-prop-1-en-2-yloxyhepta-1,3,5-trien-3-yl]thiohydroxylamine (CID 130374425) is N-[(3E,5E)-2,6-dimethyl-7-prop-1-en-2-yloxyhepta-1,3,5-trien-3-yl]thiohydroxylamine.
What is the SMILES notation for N-[(3E,5E)-2,6-dimethyl-7-prop-1-en-2-yloxyhepta-1,3,5-trien-3-yl]thiohydroxylamine?
The canonical SMILES for N-[(3E,5E)-2,6-dimethyl-7-prop-1-en-2-yloxyhepta-1,3,5-trien-3-yl]thiohydroxylamine is C=C(C)OC/C(C)=C/C=C(/NS)C(=C)C.
What is the InChIKey of N-[(3E,5E)-2,6-dimethyl-7-prop-1-en-2-yloxyhepta-1,3,5-trien-3-yl]thiohydroxylamine?
The InChIKey is IKYWQDJSXXNOFM-GNXRPPCSSA-N. The full InChI is InChI=1S/C12H19NOS/c1-9(2)12(13-15)7-6-11(5)8-14-10(3)4/h6-7,13,15H,1,3,8H2,2,4-5H3/b11-6+,12-7+.
What are the key properties of N-[(3E,5E)-2,6-dimethyl-7-prop-1-en-2-yloxyhepta-1,3,5-trien-3-yl]thiohydroxylamine?
N-[(3E,5E)-2,6-dimethyl-7-prop-1-en-2-yloxyhepta-1,3,5-trien-3-yl]thiohydroxylamine has a molecular weight of 225.36 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-2,6-dimethyl-7-prop-1-en-2-yloxyhepta-1,3,5-trien-3-yl]thiohydroxylamine is sourced from PubChem (CID 130374425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).