ethane;N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine

C10H17NS — CID 145473486

IUPACethane;N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine
SMILESC=C/C(N=C)=C(\C=C)SC.CC
InChIInChI=1S/C8H11NS.C2H6/c1-5-7(9-3)8(6-2)10-4;1-2/h5-6H,1-3H2,4H3;1-2H3/b8-7-;
InChIKeyMQBBAEJYWDXFQU-CFYXSCKTSA-N
MW183.32 g/mol
LogP3.66
Rot. Bonds4

About ethane;N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine

ethane;N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine (PubChem CID 145473486) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is ethane;N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine.

Molecular Properties

Compound Nameethane;N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine
PubChem CID145473486
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Nameethane;N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine
SMILESC=C/C(N=C)=C(\C=C)SC.CC
InChIInChI=1S/C8H11NS.C2H6/c1-5-7(9-3)8(6-2)10-4;1-2/h5-6H,1-3H2,4H3;1-2H3/b8-7-;
InChIKeyMQBBAEJYWDXFQU-CFYXSCKTSA-N
XLogP3.66
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine?
The IUPAC name of ethane;N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine (CID 145473486) is ethane;N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine.
What is the SMILES notation for ethane;N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine?
The canonical SMILES for ethane;N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine is C=C/C(N=C)=C(\C=C)SC.CC.
What is the InChIKey of ethane;N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine?
The InChIKey is MQBBAEJYWDXFQU-CFYXSCKTSA-N. The full InChI is InChI=1S/C8H11NS.C2H6/c1-5-7(9-3)8(6-2)10-4;1-2/h5-6H,1-3H2,4H3;1-2H3/b8-7-;.
What are the key properties of ethane;N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine?
ethane;N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine has a molecular weight of 183.32 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine is sourced from PubChem (CID 145473486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).