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

C16H33NS — CID 156645137

IUPACbutane;N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen
SMILESC=C/C=C(\C=C)SCCCCNCC.CCCC.[H][H]
InChIInChI=1S/C12H21NS.C4H10.H2/c1-4-9-12(5-2)14-11-8-7-10-13-6-3;1-3-4-2;/h4-5,9,13H,1-2,6-8,10-11H2,3H3;3-4H2,1-2H3;1H/b12-9+;;
InChIKeyHYRLIGQKFJYPCR-ANOGCNOSSA-N
MW271.51 g/mol
LogP5.42
Rot. Bonds10

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

butane;N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen (PubChem CID 156645137) has the molecular formula C16H33NS and a molecular weight of 271.51 g/mol. Its IUPAC name is butane;N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen.

Molecular Properties

Compound Namebutane;N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen
PubChem CID156645137
Molecular FormulaC16H33NS
Molecular Weight271.51 g/mol
Exact Mass271.23
IUPAC Namebutane;N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen
SMILESC=C/C=C(\C=C)SCCCCNCC.CCCC.[H][H]
InChIInChI=1S/C12H21NS.C4H10.H2/c1-4-9-12(5-2)14-11-8-7-10-13-6-3;1-3-4-2;/h4-5,9,13H,1-2,6-8,10-11H2,3H3;3-4H2,1-2H3;1H/b12-9+;;
InChIKeyHYRLIGQKFJYPCR-ANOGCNOSSA-N
XLogP5.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.51
LogP ≤ 55.42
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 butane;N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen?
The IUPAC name of butane;N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen (CID 156645137) is butane;N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen.
What is the SMILES notation for butane;N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen?
The canonical SMILES for butane;N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen is C=C/C=C(\C=C)SCCCCNCC.CCCC.[H][H].
What is the InChIKey of butane;N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen?
The InChIKey is HYRLIGQKFJYPCR-ANOGCNOSSA-N. The full InChI is InChI=1S/C12H21NS.C4H10.H2/c1-4-9-12(5-2)14-11-8-7-10-13-6-3;1-3-4-2;/h4-5,9,13H,1-2,6-8,10-11H2,3H3;3-4H2,1-2H3;1H/b12-9+;;.
What are the key properties of butane;N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen?
butane;N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen has a molecular weight of 271.51 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine;molecular hydrogen is sourced from PubChem (CID 156645137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).