(2Z,4E)-8-[[(E)-but-2-en-2-yl]amino]-5-ethenyl-6-ethylocta-2,4-diene-1-thiol;ethane;methylcyclohexane;propane

C28H55NS — CID 144866785

IUPAC(2Z,4E)-8-[[(E)-but-2-en-2-yl]amino]-5-ethenyl-6-ethylocta-2,4-diene-1-thiol;ethane;methylcyclohexane;propane
SMILESC=C/C(=C\C=C/CS)C(CC)CCN/C(C)=C/C.CC.CC1CCCCC1.CCC
InChIInChI=1S/C16H27NS.C7H14.C3H8.C2H6/c1-5-14(4)17-12-11-16(7-3)15(6-2)10-8-9-13-18;1-7-5-3-2-4-6-7;1-3-2;1-2/h5-6,8-10,16-18H,2,7,11-13H2,1,3-4H3;7H,2-6H2,1H3;3H2,1-2H3;1-2H3/b9-8-,14-5+,15-10+;;;
InChIKeyQVBHNPUVHMWKDU-ZEXVVYPJSA-N
MW437.82 g/mol
LogP9.54
Rot. Bonds9

About (2Z,4E)-8-[[(E)-but-2-en-2-yl]amino]-5-ethenyl-6-ethylocta-2,4-diene-1-thiol;ethane;methylcyclohexane;propane

(2Z,4E)-8-[[(E)-but-2-en-2-yl]amino]-5-ethenyl-6-ethylocta-2,4-diene-1-thiol;ethane;methylcyclohexane;propane (PubChem CID 144866785) has the molecular formula C28H55NS and a molecular weight of 437.82 g/mol. Its IUPAC name is (2Z,4E)-8-[[(E)-but-2-en-2-yl]amino]-5-ethenyl-6-ethylocta-2,4-diene-1-thiol;ethane;methylcyclohexane;propane.

Molecular Properties

Compound Name(2Z,4E)-8-[[(E)-but-2-en-2-yl]amino]-5-ethenyl-6-ethylocta-2,4-diene-1-thiol;ethane;methylcyclohexane;propane
PubChem CID144866785
Molecular FormulaC28H55NS
Molecular Weight437.82 g/mol
Exact Mass437.41
IUPAC Name(2Z,4E)-8-[[(E)-but-2-en-2-yl]amino]-5-ethenyl-6-ethylocta-2,4-diene-1-thiol;ethane;methylcyclohexane;propane
SMILESC=C/C(=C\C=C/CS)C(CC)CCN/C(C)=C/C.CC.CC1CCCCC1.CCC
InChIInChI=1S/C16H27NS.C7H14.C3H8.C2H6/c1-5-14(4)17-12-11-16(7-3)15(6-2)10-8-9-13-18;1-7-5-3-2-4-6-7;1-3-2;1-2/h5-6,8-10,16-18H,2,7,11-13H2,1,3-4H3;7H,2-6H2,1H3;3H2,1-2H3;1-2H3/b9-8-,14-5+,15-10+;;;
InChIKeyQVBHNPUVHMWKDU-ZEXVVYPJSA-N
XLogP9.54
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.82
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-8-[[(E)-but-2-en-2-yl]amino]-5-ethenyl-6-ethylocta-2,4-diene-1-thiol;ethane;methylcyclohexane;propane?
The IUPAC name of (2Z,4E)-8-[[(E)-but-2-en-2-yl]amino]-5-ethenyl-6-ethylocta-2,4-diene-1-thiol;ethane;methylcyclohexane;propane (CID 144866785) is (2Z,4E)-8-[[(E)-but-2-en-2-yl]amino]-5-ethenyl-6-ethylocta-2,4-diene-1-thiol;ethane;methylcyclohexane;propane.
What is the SMILES notation for (2Z,4E)-8-[[(E)-but-2-en-2-yl]amino]-5-ethenyl-6-ethylocta-2,4-diene-1-thiol;ethane;methylcyclohexane;propane?
The canonical SMILES for (2Z,4E)-8-[[(E)-but-2-en-2-yl]amino]-5-ethenyl-6-ethylocta-2,4-diene-1-thiol;ethane;methylcyclohexane;propane is C=C/C(=C\C=C/CS)C(CC)CCN/C(C)=C/C.CC.CC1CCCCC1.CCC.
What is the InChIKey of (2Z,4E)-8-[[(E)-but-2-en-2-yl]amino]-5-ethenyl-6-ethylocta-2,4-diene-1-thiol;ethane;methylcyclohexane;propane?
The InChIKey is QVBHNPUVHMWKDU-ZEXVVYPJSA-N. The full InChI is InChI=1S/C16H27NS.C7H14.C3H8.C2H6/c1-5-14(4)17-12-11-16(7-3)15(6-2)10-8-9-13-18;1-7-5-3-2-4-6-7;1-3-2;1-2/h5-6,8-10,16-18H,2,7,11-13H2,1,3-4H3;7H,2-6H2,1H3;3H2,1-2H3;1-2H3/b9-8-,14-5+,15-10+;;;.
What are the key properties of (2Z,4E)-8-[[(E)-but-2-en-2-yl]amino]-5-ethenyl-6-ethylocta-2,4-diene-1-thiol;ethane;methylcyclohexane;propane?
(2Z,4E)-8-[[(E)-but-2-en-2-yl]amino]-5-ethenyl-6-ethylocta-2,4-diene-1-thiol;ethane;methylcyclohexane;propane has a molecular weight of 437.82 g/mol, XLogP of 9.54, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-8-[[(E)-but-2-en-2-yl]amino]-5-ethenyl-6-ethylocta-2,4-diene-1-thiol;ethane;methylcyclohexane;propane is sourced from PubChem (CID 144866785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).