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

C8H11NS — CID 145473487

IUPACN-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine
SMILESC=C/C(N=C)=C(\C=C)SC
InChIInChI=1S/C8H11NS/c1-5-7(9-3)8(6-2)10-4/h5-6H,1-3H2,4H3/b8-7-
InChIKeyITRDAPTVPABEDX-FPLPWBNLSA-N
MW153.25 g/mol
LogP2.63
Rot. Bonds4

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

N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine (PubChem CID 145473487) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine.

Molecular Properties

Compound NameN-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine
PubChem CID145473487
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC NameN-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine
SMILESC=C/C(N=C)=C(\C=C)SC
InChIInChI=1S/C8H11NS/c1-5-7(9-3)8(6-2)10-4/h5-6H,1-3H2,4H3/b8-7-
InChIKeyITRDAPTVPABEDX-FPLPWBNLSA-N
XLogP2.63
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.63
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 N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine?
The IUPAC name of N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine (CID 145473487) is N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine.
What is the SMILES notation for N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine?
The canonical SMILES for N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine is C=C/C(N=C)=C(\C=C)SC.
What is the InChIKey of N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine?
The InChIKey is ITRDAPTVPABEDX-FPLPWBNLSA-N. The full InChI is InChI=1S/C8H11NS/c1-5-7(9-3)8(6-2)10-4/h5-6H,1-3H2,4H3/b8-7-.
What are the key properties of N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine?
N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine has a molecular weight of 153.25 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine is sourced from PubChem (CID 145473487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).