N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N',N'-dimethylethane-1,2-diamine

C12H22N2S — CID 144977013

IUPACN-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N',N'-dimethylethane-1,2-diamine
SMILESC=C/C=C(\C=C)SCCNCCN(C)C
InChIInChI=1S/C12H22N2S/c1-5-7-12(6-2)15-11-9-13-8-10-14(3)4/h5-7,13H,1-2,8-11H2,3-4H3/b12-7+
InChIKeyIFFGDNJVQMTUFG-KPKJPENVSA-N
MW226.39 g/mol
LogP2.13
Rot. Bonds9

About N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N',N'-dimethylethane-1,2-diamine

N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 144977013) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID144977013
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC NameN-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N',N'-dimethylethane-1,2-diamine
SMILESC=C/C=C(\C=C)SCCNCCN(C)C
InChIInChI=1S/C12H22N2S/c1-5-7-12(6-2)15-11-9-13-8-10-14(3)4/h5-7,13H,1-2,8-11H2,3-4H3/b12-7+
InChIKeyIFFGDNJVQMTUFG-KPKJPENVSA-N
XLogP2.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(E)-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine
CID 106325116
N'-tert-butyl-N-(2-prop-2-enylsulfanylethyl)ethane-1,2-diamine
CID 106425395
2-N-(2-prop-2-enylsulfanylethyl)propane-1,2-diamine
CID 106425794
2-(4-methylpiperazin-1-yl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 106427519
N',N'-diethyl-N-(2-prop-2-enylsulfanylethyl)ethane-1,2-diamine
CID 106427562
N',N'-dimethyl-N-(2-prop-2-enylsulfanylethyl)propane-1,3-diamine
CID 106427782
N',N'-dimethyl-N-(2-prop-2-enylsulfanylethyl)ethane-1,2-diamine
CID 106428078
1-(2-Prop-2-enylsulfanylethyl)piperazine
CID 106429747
N'-methyl-N'-(2-methylsulfanylethyl)-N-prop-2-enylethane-1,2-diamine
CID 112660799

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N',N'-dimethylethane-1,2-diamine (CID 144977013) is N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N',N'-dimethylethane-1,2-diamine is C=C/C=C(\C=C)SCCNCCN(C)C.
What is the InChIKey of N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is IFFGDNJVQMTUFG-KPKJPENVSA-N. The full InChI is InChI=1S/C12H22N2S/c1-5-7-12(6-2)15-11-9-13-8-10-14(3)4/h5-7,13H,1-2,8-11H2,3-4H3/b12-7+.
What are the key properties of N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N',N'-dimethylethane-1,2-diamine?
N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 226.39 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 144977013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).