N-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2-methylsulfanylbutan-1-imine

C12H19NS — CID 145259339

IUPACN-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2-methylsulfanylbutan-1-imine
SMILESC=C/C(C)=C(C=C)/N=C/C(CC)SC
InChIInChI=1S/C12H19NS/c1-6-10(4)12(8-3)13-9-11(7-2)14-5/h6,8-9,11H,1,3,7H2,2,4-5H3/b12-10+,13-9+
InChIKeyPNNIZMDRLCSXQD-DSEBWEOJSA-N
MW209.36 g/mol
LogP3.84
Rot. Bonds6

About N-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2-methylsulfanylbutan-1-imine

N-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2-methylsulfanylbutan-1-imine (PubChem CID 145259339) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is N-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2-methylsulfanylbutan-1-imine.

Molecular Properties

Compound NameN-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2-methylsulfanylbutan-1-imine
PubChem CID145259339
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC NameN-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2-methylsulfanylbutan-1-imine
SMILESC=C/C(C)=C(C=C)/N=C/C(CC)SC
InChIInChI=1S/C12H19NS/c1-6-10(4)12(8-3)13-9-11(7-2)14-5/h6,8-9,11H,1,3,7H2,2,4-5H3/b12-10+,13-9+
InChIKeyPNNIZMDRLCSXQD-DSEBWEOJSA-N
XLogP3.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.84
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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Launch Full Analysis

Related Compounds

N-(4-ethylsulfanyl-3-methylbuta-1,3-dien-2-yl)propan-1-imine
CID 123644052
N-[(1Z,3E)-3-methyl-2-methylsulfanylpenta-1,3-dienyl]ethanimine;prop-1-ene
CID 142809559
3,8-Dimethyl-4,9-dimethylidene-1,5-thiazonine
CID 155459267
N-[(2Z)-3-methyl-4-(3-methylidenepentan-2-ylsulfanyl)penta-2,4-dien-2-yl]ethanimine
CID 174342946
N-[(2Z)-3-methyl-4-propylsulfanylpenta-2,4-dien-2-yl]ethanimine
CID 142051765

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2-methylsulfanylbutan-1-imine?
The IUPAC name of N-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2-methylsulfanylbutan-1-imine (CID 145259339) is N-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2-methylsulfanylbutan-1-imine.
What is the SMILES notation for N-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2-methylsulfanylbutan-1-imine?
The canonical SMILES for N-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2-methylsulfanylbutan-1-imine is C=C/C(C)=C(C=C)/N=C/C(CC)SC.
What is the InChIKey of N-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2-methylsulfanylbutan-1-imine?
The InChIKey is PNNIZMDRLCSXQD-DSEBWEOJSA-N. The full InChI is InChI=1S/C12H19NS/c1-6-10(4)12(8-3)13-9-11(7-2)14-5/h6,8-9,11H,1,3,7H2,2,4-5H3/b12-10+,13-9+.
What are the key properties of N-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2-methylsulfanylbutan-1-imine?
N-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2-methylsulfanylbutan-1-imine has a molecular weight of 209.36 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2-methylsulfanylbutan-1-imine is sourced from PubChem (CID 145259339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).