N-[(1Z)-2-(1-ethoxyethoxy)-1-methylsulfanylbuta-1,3-dienyl]propan-2-imine

C12H21NO2S — CID 25111095

IUPACN-[(1Z)-2-(1-ethoxyethoxy)-1-methylsulfanylbuta-1,3-dienyl]propan-2-imine
SMILESC=C/C(OC(C)OCC)=C(\N=C(C)C)SC
InChIInChI=1S/C12H21NO2S/c1-7-11(15-10(5)14-8-2)12(16-6)13-9(3)4/h7,10H,1,8H2,2-6H3/b12-11-
InChIKeyOBGVZENSJNYECA-QXMHVHEDSA-N
MW243.37 g/mol
LogP3.58
Rot. Bonds7

About N-[(1Z)-2-(1-ethoxyethoxy)-1-methylsulfanylbuta-1,3-dienyl]propan-2-imine

N-[(1Z)-2-(1-ethoxyethoxy)-1-methylsulfanylbuta-1,3-dienyl]propan-2-imine (PubChem CID 25111095) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is N-[(1Z)-2-(1-ethoxyethoxy)-1-methylsulfanylbuta-1,3-dienyl]propan-2-imine.

Molecular Properties

Compound NameN-[(1Z)-2-(1-ethoxyethoxy)-1-methylsulfanylbuta-1,3-dienyl]propan-2-imine
PubChem CID25111095
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC NameN-[(1Z)-2-(1-ethoxyethoxy)-1-methylsulfanylbuta-1,3-dienyl]propan-2-imine
SMILESC=C/C(OC(C)OCC)=C(\N=C(C)C)SC
InChIInChI=1S/C12H21NO2S/c1-7-11(15-10(5)14-8-2)12(16-6)13-9(3)4/h7,10H,1,8H2,2-6H3/b12-11-
InChIKeyOBGVZENSJNYECA-QXMHVHEDSA-N
XLogP3.58
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(1Z)-1-benzylsulfanyl-2-(1-ethoxyethoxy)buta-1,3-dienyl]propan-2-imine
CID 134843917
1-[1-[1-(1-ethoxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate
CID 174987831
1,1-diethoxyethane;ethenyl acetate
CID 88506327
1,1-diethoxyethane
CID 7765
1,1'-biphenyl;1-ethoxyethyl prop-2-enoate
CID 174728082
(3E)-3-(1-ethoxyethyl)penta-1,3-diene
CID 143486884
1-ethoxyethoxymethanedithioic acid
CID 86745249
1,1-diethoxyethane;stannane
CID 87529398
1,1-diethoxyethane;sulfane
CID 87563963
1-ethoxyethyl 2-pent-4-enylhept-6-enoate
CID 87574190
3-(1-ethoxyethoxy)prop-1-ene;sulfuryl difluoride
CID 161465495
1-ethoxyethyl prop-2-enoate;1-phenoxyethyl prop-2-enoate
CID 20550277

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-2-(1-ethoxyethoxy)-1-methylsulfanylbuta-1,3-dienyl]propan-2-imine?
The IUPAC name of N-[(1Z)-2-(1-ethoxyethoxy)-1-methylsulfanylbuta-1,3-dienyl]propan-2-imine (CID 25111095) is N-[(1Z)-2-(1-ethoxyethoxy)-1-methylsulfanylbuta-1,3-dienyl]propan-2-imine.
What is the SMILES notation for N-[(1Z)-2-(1-ethoxyethoxy)-1-methylsulfanylbuta-1,3-dienyl]propan-2-imine?
The canonical SMILES for N-[(1Z)-2-(1-ethoxyethoxy)-1-methylsulfanylbuta-1,3-dienyl]propan-2-imine is C=C/C(OC(C)OCC)=C(\N=C(C)C)SC.
What is the InChIKey of N-[(1Z)-2-(1-ethoxyethoxy)-1-methylsulfanylbuta-1,3-dienyl]propan-2-imine?
The InChIKey is OBGVZENSJNYECA-QXMHVHEDSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-7-11(15-10(5)14-8-2)12(16-6)13-9(3)4/h7,10H,1,8H2,2-6H3/b12-11-.
What are the key properties of N-[(1Z)-2-(1-ethoxyethoxy)-1-methylsulfanylbuta-1,3-dienyl]propan-2-imine?
N-[(1Z)-2-(1-ethoxyethoxy)-1-methylsulfanylbuta-1,3-dienyl]propan-2-imine has a molecular weight of 243.37 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-2-(1-ethoxyethoxy)-1-methylsulfanylbuta-1,3-dienyl]propan-2-imine is sourced from PubChem (CID 25111095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).