3-(dimethylamino)propyl 2-benzylsulfanylbenzoate;hydrochloride

C19H24ClNO2S — CID 138397952

IUPAC3-(dimethylamino)propyl 2-benzylsulfanylbenzoate;hydrochloride
SMILESCN(C)CCCOC(=O)c1ccccc1SCc1ccccc1.Cl
InChIInChI=1S/C19H23NO2S.ClH/c1-20(2)13-8-14-22-19(21)17-11-6-7-12-18(17)23-15-16-9-4-3-5-10-16;/h3-7,9-12H,8,13-15H2,1-2H3;1H
InChIKeyXFTAUJTYLXXSOK-UHFFFAOYSA-N
MW365.93 g/mol
LogP4.51
Rot. Bonds8

About 3-(dimethylamino)propyl 2-benzylsulfanylbenzoate;hydrochloride

3-(dimethylamino)propyl 2-benzylsulfanylbenzoate;hydrochloride (PubChem CID 138397952) has the molecular formula C19H24ClNO2S and a molecular weight of 365.93 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 2-benzylsulfanylbenzoate;hydrochloride.

Molecular Properties

Compound Name3-(dimethylamino)propyl 2-benzylsulfanylbenzoate;hydrochloride
PubChem CID138397952
Molecular FormulaC19H24ClNO2S
Molecular Weight365.93 g/mol
Exact Mass365.12
IUPAC Name3-(dimethylamino)propyl 2-benzylsulfanylbenzoate;hydrochloride
SMILESCN(C)CCCOC(=O)c1ccccc1SCc1ccccc1.Cl
InChIInChI=1S/C19H23NO2S.ClH/c1-20(2)13-8-14-22-19(21)17-11-6-7-12-18(17)23-15-16-9-4-3-5-10-16;/h3-7,9-12H,8,13-15H2,1-2H3;1H
InChIKeyXFTAUJTYLXXSOK-UHFFFAOYSA-N
XLogP4.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.93
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl 2-(2-phenylethyl)benzoate
CID 26543
1-(2-benzylsulfanylphenyl)propan-1-one
CID 112677640
butyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 35718930
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
methyl 2-(2-benzylsulfanylphenyl)-3-(dimethylamino)prop-2-enoate
CID 54428106
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 55366360
bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate
CID 139953071
2-(3-methoxypropoxycarbonyl)benzoic acid
CID 150715218
2-benzylsulfanyl-N-ethylbenzamide
CID 894590
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
2-(dimethylamino)ethyl 2-fluorobenzoate
CID 3546835
bis(4-methoxybutyl) benzene-1,2-dicarboxylate
CID 57031547

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 2-benzylsulfanylbenzoate;hydrochloride?
The IUPAC name of 3-(dimethylamino)propyl 2-benzylsulfanylbenzoate;hydrochloride (CID 138397952) is 3-(dimethylamino)propyl 2-benzylsulfanylbenzoate;hydrochloride.
What is the SMILES notation for 3-(dimethylamino)propyl 2-benzylsulfanylbenzoate;hydrochloride?
The canonical SMILES for 3-(dimethylamino)propyl 2-benzylsulfanylbenzoate;hydrochloride is CN(C)CCCOC(=O)c1ccccc1SCc1ccccc1.Cl.
What is the InChIKey of 3-(dimethylamino)propyl 2-benzylsulfanylbenzoate;hydrochloride?
The InChIKey is XFTAUJTYLXXSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S.ClH/c1-20(2)13-8-14-22-19(21)17-11-6-7-12-18(17)23-15-16-9-4-3-5-10-16;/h3-7,9-12H,8,13-15H2,1-2H3;1H.
What are the key properties of 3-(dimethylamino)propyl 2-benzylsulfanylbenzoate;hydrochloride?
3-(dimethylamino)propyl 2-benzylsulfanylbenzoate;hydrochloride has a molecular weight of 365.93 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 2-benzylsulfanylbenzoate;hydrochloride is sourced from PubChem (CID 138397952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).