3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyprop-1-ene-2-thiol;(3Z)-2-methylhexa-1,3,5-triene

C17H24OS — CID 143046067

IUPAC3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyprop-1-ene-2-thiol;(3Z)-2-methylhexa-1,3,5-triene
SMILESC=C/C=C\C(=C)C.C=C/C=C\C(=C/C)OCC(=C)S
InChIInChI=1S/C10H14OS.C7H10/c1-4-6-7-10(5-2)11-8-9(3)12;1-4-5-6-7(2)3/h4-7,12H,1,3,8H2,2H3;4-6H,1-2H2,3H3/b7-6-,10-5+;6-5-
InChIKeyOTMOEYRSLBXNBF-RUARHNMGSA-N
MW276.45 g/mol
LogP5.40
Rot. Bonds7

About 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyprop-1-ene-2-thiol;(3Z)-2-methylhexa-1,3,5-triene

3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyprop-1-ene-2-thiol;(3Z)-2-methylhexa-1,3,5-triene (PubChem CID 143046067) has the molecular formula C17H24OS and a molecular weight of 276.45 g/mol. Its IUPAC name is 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyprop-1-ene-2-thiol;(3Z)-2-methylhexa-1,3,5-triene.

Molecular Properties

Compound Name3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyprop-1-ene-2-thiol;(3Z)-2-methylhexa-1,3,5-triene
PubChem CID143046067
Molecular FormulaC17H24OS
Molecular Weight276.45 g/mol
Exact Mass276.15
IUPAC Name3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyprop-1-ene-2-thiol;(3Z)-2-methylhexa-1,3,5-triene
SMILESC=C/C=C\C(=C)C.C=C/C=C\C(=C/C)OCC(=C)S
InChIInChI=1S/C10H14OS.C7H10/c1-4-6-7-10(5-2)11-8-9(3)12;1-4-5-6-7(2)3/h4-7,12H,1,3,8H2,2H3;4-6H,1-2H2,3H3/b7-6-,10-5+;6-5-
InChIKeyOTMOEYRSLBXNBF-RUARHNMGSA-N
XLogP5.40
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.45
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

2-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethoxy]ethanamine
CID 154979177
ethane;(3Z)-2-methylhexa-1,3,5-triene;1,4-xylene
CID 144729160
ethane;(3Z,5Z)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-5-methylhepta-1,3,5-triene
CID 143933755
2-methoxy-N-methylethanamine;(3Z)-2-methylhexa-1,3,5-triene
CID 144959851
(3Z,7Z,11Z)-2-methyl-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaene
CID 143476273
2-methylpenta-1,3-diene;penta-1,3-diene
CID 158114840
ethane;(3Z)-2-(methoxymethyl)hexa-1,3,5-triene
CID 143500367
(3Z,5E)-2-methyl-5-(2,2,2-trifluoroethoxy)hepta-1,3,5-triene
CID 144927287
5-methylocta-1,3,5-triene
CID 123706098
(3Z)-7-methyl-5-methylideneocta-1,3,7-triene
CID 142221683
ethane;[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxymethylbenzene;propanal
CID 142817556
(3Z,5Z)-5-ethylhepta-1,3,5-triene;2-methylbuta-1,3-diene
CID 162361818

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyprop-1-ene-2-thiol;(3Z)-2-methylhexa-1,3,5-triene?
The IUPAC name of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyprop-1-ene-2-thiol;(3Z)-2-methylhexa-1,3,5-triene (CID 143046067) is 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyprop-1-ene-2-thiol;(3Z)-2-methylhexa-1,3,5-triene.
What is the SMILES notation for 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyprop-1-ene-2-thiol;(3Z)-2-methylhexa-1,3,5-triene?
The canonical SMILES for 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyprop-1-ene-2-thiol;(3Z)-2-methylhexa-1,3,5-triene is C=C/C=C\C(=C)C.C=C/C=C\C(=C/C)OCC(=C)S.
What is the InChIKey of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyprop-1-ene-2-thiol;(3Z)-2-methylhexa-1,3,5-triene?
The InChIKey is OTMOEYRSLBXNBF-RUARHNMGSA-N. The full InChI is InChI=1S/C10H14OS.C7H10/c1-4-6-7-10(5-2)11-8-9(3)12;1-4-5-6-7(2)3/h4-7,12H,1,3,8H2,2H3;4-6H,1-2H2,3H3/b7-6-,10-5+;6-5-.
What are the key properties of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyprop-1-ene-2-thiol;(3Z)-2-methylhexa-1,3,5-triene?
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyprop-1-ene-2-thiol;(3Z)-2-methylhexa-1,3,5-triene has a molecular weight of 276.45 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyprop-1-ene-2-thiol;(3Z)-2-methylhexa-1,3,5-triene is sourced from PubChem (CID 143046067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).