3-(dimethylamino)propoxy-hexoxymethanethione;hydrochloride

C12H26ClNO2S — CID 122182292

IUPAC3-(dimethylamino)propoxy-hexoxymethanethione;hydrochloride
SMILESCCCCCCOC(=S)OCCCN(C)C.Cl
InChIInChI=1S/C12H25NO2S.ClH/c1-4-5-6-7-10-14-12(16)15-11-8-9-13(2)3;/h4-11H2,1-3H3;1H
InChIKeyMUHSMAHCKZCBHD-UHFFFAOYSA-N
MW283.86 g/mol
LogP3.26
Rot. Bonds9

About 3-(dimethylamino)propoxy-hexoxymethanethione;hydrochloride

3-(dimethylamino)propoxy-hexoxymethanethione;hydrochloride (PubChem CID 122182292) has the molecular formula C12H26ClNO2S and a molecular weight of 283.86 g/mol. Its IUPAC name is 3-(dimethylamino)propoxy-hexoxymethanethione;hydrochloride.

Molecular Properties

Compound Name3-(dimethylamino)propoxy-hexoxymethanethione;hydrochloride
PubChem CID122182292
Molecular FormulaC12H26ClNO2S
Molecular Weight283.86 g/mol
Exact Mass283.14
IUPAC Name3-(dimethylamino)propoxy-hexoxymethanethione;hydrochloride
SMILESCCCCCCOC(=S)OCCCN(C)C.Cl
InChIInChI=1S/C12H25NO2S.ClH/c1-4-5-6-7-10-14-12(16)15-11-8-9-13(2)3;/h4-11H2,1-3H3;1H
InChIKeyMUHSMAHCKZCBHD-UHFFFAOYSA-N
XLogP3.26
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.86
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl hexadecyl carbonate;hydrochloride
CID 71418419
bis[2-(dimethylamino)ethoxy]methanethione
CID 88923851
N,N-dimethyldecan-1-amine;ruthenium
CID 158300226
N,N-dimethyltetracosan-1-amine;hydrochloride
CID 173002341
N,N-dimethyloctan-1-amine;trihydrochloride
CID 172784847
2-(dimethylamino)ethyl hexadecyl carbonate
CID 71418420
dodecyl 3-(dimethylamino)propanoate
CID 11483031
N,N-dimethylnonadecan-1-amine
CID 546994
N,N-dimethyloctan-1-amine
CID 161279104
cyclohexyloxy-[3-(dimethylamino)propoxy]methanethione
CID 89343401
3-(dimethylamino)propyl 2-butyloctanoate
CID 139372197
O-tridecyl ethanethioate
CID 140979354

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propoxy-hexoxymethanethione;hydrochloride?
The IUPAC name of 3-(dimethylamino)propoxy-hexoxymethanethione;hydrochloride (CID 122182292) is 3-(dimethylamino)propoxy-hexoxymethanethione;hydrochloride.
What is the SMILES notation for 3-(dimethylamino)propoxy-hexoxymethanethione;hydrochloride?
The canonical SMILES for 3-(dimethylamino)propoxy-hexoxymethanethione;hydrochloride is CCCCCCOC(=S)OCCCN(C)C.Cl.
What is the InChIKey of 3-(dimethylamino)propoxy-hexoxymethanethione;hydrochloride?
The InChIKey is MUHSMAHCKZCBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S.ClH/c1-4-5-6-7-10-14-12(16)15-11-8-9-13(2)3;/h4-11H2,1-3H3;1H.
What are the key properties of 3-(dimethylamino)propoxy-hexoxymethanethione;hydrochloride?
3-(dimethylamino)propoxy-hexoxymethanethione;hydrochloride has a molecular weight of 283.86 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propoxy-hexoxymethanethione;hydrochloride is sourced from PubChem (CID 122182292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).