bis(8-iminooctoxy)methanethione

C17H32N2O2S — CID 174878192

IUPACbis(8-iminooctoxy)methanethione
SMILES[H]/N=C/CCCCCCCOC(=S)OCCCCCCC/C=N/[H]
InChIInChI=1S/C17H32N2O2S/c18-13-9-5-1-3-7-11-15-20-17(22)21-16-12-8-4-2-6-10-14-19/h13-14,18-19H,1-12,15-16H2/b18-13+,19-14+
InChIKeyHTEYOLZGBNZUSF-JIBZRZDWSA-N
MW328.52 g/mol
LogP5.28
Rot. Bonds16

About bis(8-iminooctoxy)methanethione

bis(8-iminooctoxy)methanethione (PubChem CID 174878192) has the molecular formula C17H32N2O2S and a molecular weight of 328.52 g/mol. Its IUPAC name is bis(8-iminooctoxy)methanethione.

Molecular Properties

Compound Namebis(8-iminooctoxy)methanethione
PubChem CID174878192
Molecular FormulaC17H32N2O2S
Molecular Weight328.52 g/mol
Exact Mass328.22
IUPAC Namebis(8-iminooctoxy)methanethione
SMILES[H]/N=C/CCCCCCCOC(=S)OCCCCCCC/C=N/[H]
InChIInChI=1S/C17H32N2O2S/c18-13-9-5-1-3-7-11-15-20-17(22)21-16-12-8-4-2-6-10-14-19/h13-14,18-19H,1-12,15-16H2/b18-13+,19-14+
InChIKeyHTEYOLZGBNZUSF-JIBZRZDWSA-N
XLogP5.28
TPSA66.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.52
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-iminobutyl prop-2-enoate
CID 57122491
5,5,5-trifluoropentan-1-imine
CID 141176451
2-[2-(5-iminopentyl)hydrazinyl]ethanamine
CID 170288300
hexan-1-imine;platinum(4+);dicarbonate
CID 175704271
4-cyclohexylbutyl 4-iminobutanoate
CID 144709601
3-(dimethylamino)propoxy-hexoxymethanethione;hydrochloride
CID 122182292
4-methylsulfanylbutan-1-imine
CID 88877345
bis(cobalt(3+));hexan-1-imine;trisulfate
CID 86757216
2-ethenyl-7-iminoheptanoic acid
CID 123493568
[(E)-12-acetyloxy-6-oxododec-7-enyl] acetate
CID 132509897
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567
20-acetyloxyicos-11-enyl acetate
CID 537116

Frequently Asked Questions

What is the IUPAC name of bis(8-iminooctoxy)methanethione?
The IUPAC name of bis(8-iminooctoxy)methanethione (CID 174878192) is bis(8-iminooctoxy)methanethione.
What is the SMILES notation for bis(8-iminooctoxy)methanethione?
The canonical SMILES for bis(8-iminooctoxy)methanethione is [H]/N=C/CCCCCCCOC(=S)OCCCCCCC/C=N/[H].
What is the InChIKey of bis(8-iminooctoxy)methanethione?
The InChIKey is HTEYOLZGBNZUSF-JIBZRZDWSA-N. The full InChI is InChI=1S/C17H32N2O2S/c18-13-9-5-1-3-7-11-15-20-17(22)21-16-12-8-4-2-6-10-14-19/h13-14,18-19H,1-12,15-16H2/b18-13+,19-14+.
What are the key properties of bis(8-iminooctoxy)methanethione?
bis(8-iminooctoxy)methanethione has a molecular weight of 328.52 g/mol, XLogP of 5.28, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-iminooctoxy)methanethione is sourced from PubChem (CID 174878192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).