2,2-dimethoxyethylsulfanylbenzene;ethanamine;hydrochloride

C12H22ClNO2S — CID 174463399

IUPAC2,2-dimethoxyethylsulfanylbenzene;ethanamine;hydrochloride
SMILESCCN.COC(CSc1ccccc1)OC.Cl
InChIInChI=1S/C10H14O2S.C2H7N.ClH/c1-11-10(12-2)8-13-9-6-4-3-5-7-9;1-2-3;/h3-7,10H,8H2,1-2H3;2-3H2,1H3;1H
InChIKeyZDTOIUPYJFZSON-UHFFFAOYSA-N
MW279.83 g/mol
LogP2.78
Rot. Bonds5

About 2,2-dimethoxyethylsulfanylbenzene;ethanamine;hydrochloride

2,2-dimethoxyethylsulfanylbenzene;ethanamine;hydrochloride (PubChem CID 174463399) has the molecular formula C12H22ClNO2S and a molecular weight of 279.83 g/mol. Its IUPAC name is 2,2-dimethoxyethylsulfanylbenzene;ethanamine;hydrochloride.

Molecular Properties

Compound Name2,2-dimethoxyethylsulfanylbenzene;ethanamine;hydrochloride
PubChem CID174463399
Molecular FormulaC12H22ClNO2S
Molecular Weight279.83 g/mol
Exact Mass279.11
IUPAC Name2,2-dimethoxyethylsulfanylbenzene;ethanamine;hydrochloride
SMILESCCN.COC(CSc1ccccc1)OC.Cl
InChIInChI=1S/C10H14O2S.C2H7N.ClH/c1-11-10(12-2)8-13-9-6-4-3-5-7-9;1-2-3;/h3-7,10H,8H2,1-2H3;2-3H2,1H3;1H
InChIKeyZDTOIUPYJFZSON-UHFFFAOYSA-N
XLogP2.78
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.83
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethoxyethylsulfanyl)-4-ethylbenzene
CID 67157111
1-phenylsulfanylbutan-2-amine
CID 24973194
1-(2,2-dimethoxyethylsulfanyl)-2-methylbenzene
CID 66221073
methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
CID 13347330
ethylsulfanylbenzene;dihydrochloride
CID 18353835
1-ethoxy-3-phenylsulfanylpropan-2-amine
CID 79573957
2-phenyl-3-phenylsulfanylpropan-1-amine
CID 64536034
3-methyl-1-phenylsulfanylpentan-2-ol
CID 79444974
[2-(methoxymethoxy)-3-phenylsulfanylpropyl]sulfanylbenzene
CID 22910217
1-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-2-methylpropan-1-one
CID 82164928
(2-ethyl-3-methylbutyl)sulfanylbenzene
CID 10899831
(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
CID 13192756

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxyethylsulfanylbenzene;ethanamine;hydrochloride?
The IUPAC name of 2,2-dimethoxyethylsulfanylbenzene;ethanamine;hydrochloride (CID 174463399) is 2,2-dimethoxyethylsulfanylbenzene;ethanamine;hydrochloride.
What is the SMILES notation for 2,2-dimethoxyethylsulfanylbenzene;ethanamine;hydrochloride?
The canonical SMILES for 2,2-dimethoxyethylsulfanylbenzene;ethanamine;hydrochloride is CCN.COC(CSc1ccccc1)OC.Cl.
What is the InChIKey of 2,2-dimethoxyethylsulfanylbenzene;ethanamine;hydrochloride?
The InChIKey is ZDTOIUPYJFZSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S.C2H7N.ClH/c1-11-10(12-2)8-13-9-6-4-3-5-7-9;1-2-3;/h3-7,10H,8H2,1-2H3;2-3H2,1H3;1H.
What are the key properties of 2,2-dimethoxyethylsulfanylbenzene;ethanamine;hydrochloride?
2,2-dimethoxyethylsulfanylbenzene;ethanamine;hydrochloride has a molecular weight of 279.83 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxyethylsulfanylbenzene;ethanamine;hydrochloride is sourced from PubChem (CID 174463399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).