2-(2-benzylsulfanylbenzoyl)oxyethyl-dimethylazanium chloride

C18H22ClNO2S — CID 27073

IUPAC2-(2-benzylsulfanylbenzoyl)oxyethyl-dimethylazanium chloride
SMILESC[NH+](C)CCOC(=O)c1ccccc1SCc1ccccc1.[Cl-]
InChIInChI=1S/C18H21NO2S.ClH/c1-19(2)12-13-21-18(20)16-10-6-7-11-17(16)22-14-15-8-4-3-5-9-15;/h3-11H,12-14H2,1-2H3;1H
InChIKeyRPHNCFOEIKYYJR-UHFFFAOYSA-N
MW351.90 g/mol
LogP-0.72
Rot. Bonds7

About 2-(2-benzylsulfanylbenzoyl)oxyethyl-dimethylazanium chloride

2-(2-benzylsulfanylbenzoyl)oxyethyl-dimethylazanium chloride (PubChem CID 27073) has the molecular formula C18H22ClNO2S and a molecular weight of 351.90 g/mol. Its IUPAC name is 2-(2-benzylsulfanylbenzoyl)oxyethyl-dimethylazanium chloride.

Molecular Properties

Compound Name2-(2-benzylsulfanylbenzoyl)oxyethyl-dimethylazanium chloride
PubChem CID27073
Molecular FormulaC18H22ClNO2S
Molecular Weight351.90 g/mol
Exact Mass351.11
IUPAC Name2-(2-benzylsulfanylbenzoyl)oxyethyl-dimethylazanium chloride
SMILESC[NH+](C)CCOC(=O)c1ccccc1SCc1ccccc1.[Cl-]
InChIInChI=1S/C18H21NO2S.ClH/c1-19(2)12-13-21-18(20)16-10-6-7-11-17(16)22-14-15-8-4-3-5-9-15;/h3-11H,12-14H2,1-2H3;1H
InChIKeyRPHNCFOEIKYYJR-UHFFFAOYSA-N
XLogP-0.72
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.90
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(S)-[(2S)-morpholin-2-yl]-phenylmethyl]sulfanylbenzoate
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[2-Oxo-2-(pentan-2-ylamino)ethyl] 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbenzoate
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2-(Diethylamino)ethyl 2-(4-chlorophenyl)sulfanylbenzoate
CID 73350398
[2-(2-Methylpropylamino)-2-oxoethyl] 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoate
CID 3979481
3-(Dimethylamino)propyl 2-(benzylsulfanyl)benzoate--hydrogen chloride (1/1)
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Acetic acid, (o-(benzylthio)phenyl)-, 2-(dimethylamino)ethyl ester, hydrochloride
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BENZOIC ACID, o-(PROPYLTHIO)-, 2-(DIBUTYLAMINO)ETHYL ESTER
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BENZOIC ACID, m-(PROPYLTHIO)-, 2-(DIETHYLAMINO)ETHYL ESTER
CID 48937
BENZOIC ACID, o-(PROPYLTHIO)-, 2-(DIETHYLAMINO)ETHYL ESTER
CID 48938
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CID 48939

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanylbenzoyl)oxyethyl-dimethylazanium chloride?
The IUPAC name of 2-(2-benzylsulfanylbenzoyl)oxyethyl-dimethylazanium chloride (CID 27073) is 2-(2-benzylsulfanylbenzoyl)oxyethyl-dimethylazanium chloride.
What is the SMILES notation for 2-(2-benzylsulfanylbenzoyl)oxyethyl-dimethylazanium chloride?
The canonical SMILES for 2-(2-benzylsulfanylbenzoyl)oxyethyl-dimethylazanium chloride is C[NH+](C)CCOC(=O)c1ccccc1SCc1ccccc1.[Cl-].
What is the InChIKey of 2-(2-benzylsulfanylbenzoyl)oxyethyl-dimethylazanium chloride?
The InChIKey is RPHNCFOEIKYYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S.ClH/c1-19(2)12-13-21-18(20)16-10-6-7-11-17(16)22-14-15-8-4-3-5-9-15;/h3-11H,12-14H2,1-2H3;1H.
What are the key properties of 2-(2-benzylsulfanylbenzoyl)oxyethyl-dimethylazanium chloride?
2-(2-benzylsulfanylbenzoyl)oxyethyl-dimethylazanium chloride has a molecular weight of 351.90 g/mol, XLogP of -0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanylbenzoyl)oxyethyl-dimethylazanium chloride is sourced from PubChem (CID 27073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).