ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen

C12H25NS — CID 156645135

IUPACethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen
SMILESC=C/C=C(\C=C)SCCCCN.CC.[H][H]
InChIInChI=1S/C10H17NS.C2H6.H2/c1-3-7-10(4-2)12-9-6-5-8-11;1-2;/h3-4,7H,1-2,5-6,8-9,11H2;1-2H3;1H/b10-7+;;
InChIKeyQKCVBQHCFMIVKT-WRQJSNHTSA-N
MW215.41 g/mol
LogP3.99
Rot. Bonds7

About ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen

ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen (PubChem CID 156645135) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen.

Molecular Properties

Compound Nameethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen
PubChem CID156645135
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Nameethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen
SMILESC=C/C=C(\C=C)SCCCCN.CC.[H][H]
InChIInChI=1S/C10H17NS.C2H6.H2/c1-3-7-10(4-2)12-9-6-5-8-11;1-2;/h3-4,7H,1-2,5-6,8-9,11H2;1-2H3;1H/b10-7+;;
InChIKeyQKCVBQHCFMIVKT-WRQJSNHTSA-N
XLogP3.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen?
The IUPAC name of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen (CID 156645135) is ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen.
What is the SMILES notation for ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen?
The canonical SMILES for ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen is C=C/C=C(\C=C)SCCCCN.CC.[H][H].
What is the InChIKey of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen?
The InChIKey is QKCVBQHCFMIVKT-WRQJSNHTSA-N. The full InChI is InChI=1S/C10H17NS.C2H6.H2/c1-3-7-10(4-2)12-9-6-5-8-11;1-2;/h3-4,7H,1-2,5-6,8-9,11H2;1-2H3;1H/b10-7+;;.
What are the key properties of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen?
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen has a molecular weight of 215.41 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen is sourced from PubChem (CID 156645135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).