(2Z,4Z)-hexa-2,4-diene;2-methylpropane-2-thiol;(Z)-prop-1-en-1-amine;prop-1-ene

C16H33NS — CID 142305259

IUPAC(2Z,4Z)-hexa-2,4-diene;2-methylpropane-2-thiol;(Z)-prop-1-en-1-amine;prop-1-ene
SMILESC/C=C\C=C/C.C/C=C\N.C=CC.CC(C)(C)S
InChIInChI=1S/C6H10.C4H10S.C3H7N.C3H6/c1-3-5-6-4-2;1-4(2,3)5;1-2-3-4;1-3-2/h3-6H,1-2H3;5H,1-3H3;2-3H,4H2,1H3;3H,1H2,2H3/b5-3-,6-4-;;3-2-;
InChIKeyRFLGLVFFSIMTRU-DJQILVKHSA-N
MW271.51 g/mol
LogP5.52
Rot. Bonds1

About (2Z,4Z)-hexa-2,4-diene;2-methylpropane-2-thiol;(Z)-prop-1-en-1-amine;prop-1-ene

(2Z,4Z)-hexa-2,4-diene;2-methylpropane-2-thiol;(Z)-prop-1-en-1-amine;prop-1-ene (PubChem CID 142305259) has the molecular formula C16H33NS and a molecular weight of 271.51 g/mol. Its IUPAC name is (2Z,4Z)-hexa-2,4-diene;2-methylpropane-2-thiol;(Z)-prop-1-en-1-amine;prop-1-ene.

Molecular Properties

Compound Name(2Z,4Z)-hexa-2,4-diene;2-methylpropane-2-thiol;(Z)-prop-1-en-1-amine;prop-1-ene
PubChem CID142305259
Molecular FormulaC16H33NS
Molecular Weight271.51 g/mol
Exact Mass271.23
IUPAC Name(2Z,4Z)-hexa-2,4-diene;2-methylpropane-2-thiol;(Z)-prop-1-en-1-amine;prop-1-ene
SMILESC/C=C\C=C/C.C/C=C\N.C=CC.CC(C)(C)S
InChIInChI=1S/C6H10.C4H10S.C3H7N.C3H6/c1-3-5-6-4-2;1-4(2,3)5;1-2-3-4;1-3-2/h3-6H,1-2H3;5H,1-3H3;2-3H,4H2,1H3;3H,1H2,2H3/b5-3-,6-4-;;3-2-;
InChIKeyRFLGLVFFSIMTRU-DJQILVKHSA-N
XLogP5.52
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.51
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1E,3Z,5Z)-hepta-1,3,5-trien-1-amine
CID 89016465
azane;prop-1-en-1-amine
CID 174584190
(4E)-hexa-2,4-diene
CID 22435466
hendecahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontaene
CID 90980447
(3Z,5Z,7Z)-nona-1,3,5,7-tetraene
CID 142107370
pentahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103-dopentacontaene
CID 90936747
pentahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontaene
CID 90694623
pentacosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123-dohexacontaene
CID 91034830
(3E,5E,7E)-nona-1,3,5,7-tetraene
CID 15570287
heptaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontaene
CID 91440201
ethane;(2Z,4Z)-hexa-2,4-diene
CID 90738434
methanamine;prop-1-ene
CID 174317036

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-hexa-2,4-diene;2-methylpropane-2-thiol;(Z)-prop-1-en-1-amine;prop-1-ene?
The IUPAC name of (2Z,4Z)-hexa-2,4-diene;2-methylpropane-2-thiol;(Z)-prop-1-en-1-amine;prop-1-ene (CID 142305259) is (2Z,4Z)-hexa-2,4-diene;2-methylpropane-2-thiol;(Z)-prop-1-en-1-amine;prop-1-ene.
What is the SMILES notation for (2Z,4Z)-hexa-2,4-diene;2-methylpropane-2-thiol;(Z)-prop-1-en-1-amine;prop-1-ene?
The canonical SMILES for (2Z,4Z)-hexa-2,4-diene;2-methylpropane-2-thiol;(Z)-prop-1-en-1-amine;prop-1-ene is C/C=C\C=C/C.C/C=C\N.C=CC.CC(C)(C)S.
What is the InChIKey of (2Z,4Z)-hexa-2,4-diene;2-methylpropane-2-thiol;(Z)-prop-1-en-1-amine;prop-1-ene?
The InChIKey is RFLGLVFFSIMTRU-DJQILVKHSA-N. The full InChI is InChI=1S/C6H10.C4H10S.C3H7N.C3H6/c1-3-5-6-4-2;1-4(2,3)5;1-2-3-4;1-3-2/h3-6H,1-2H3;5H,1-3H3;2-3H,4H2,1H3;3H,1H2,2H3/b5-3-,6-4-;;3-2-;.
What are the key properties of (2Z,4Z)-hexa-2,4-diene;2-methylpropane-2-thiol;(Z)-prop-1-en-1-amine;prop-1-ene?
(2Z,4Z)-hexa-2,4-diene;2-methylpropane-2-thiol;(Z)-prop-1-en-1-amine;prop-1-ene has a molecular weight of 271.51 g/mol, XLogP of 5.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-hexa-2,4-diene;2-methylpropane-2-thiol;(Z)-prop-1-en-1-amine;prop-1-ene is sourced from PubChem (CID 142305259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).