[(3-chloro-4-propan-2-yloxyphenyl)methyl-diethylazaniumyl]methanethioate

C15H22ClNO2S — CID 22753785

IUPAC[(3-chloro-4-propan-2-yloxyphenyl)methyl-diethylazaniumyl]methanethioate
SMILESCC[N+](CC)(Cc1ccc(OC(C)C)c(Cl)c1)C(=O)[S-]
InChIInChI=1S/C15H22ClNO2S/c1-5-17(6-2,15(18)20)10-12-7-8-14(13(16)9-12)19-11(3)4/h7-9,11H,5-6,10H2,1-4H3
InChIKeyDNSOUXBQZPWTFQ-UHFFFAOYSA-N
MW315.87 g/mol
LogP4.15
Rot. Bonds6

About [(3-chloro-4-propan-2-yloxyphenyl)methyl-diethylazaniumyl]methanethioate

[(3-chloro-4-propan-2-yloxyphenyl)methyl-diethylazaniumyl]methanethioate (PubChem CID 22753785) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is [(3-chloro-4-propan-2-yloxyphenyl)methyl-diethylazaniumyl]methanethioate.

Molecular Properties

Compound Name[(3-chloro-4-propan-2-yloxyphenyl)methyl-diethylazaniumyl]methanethioate
PubChem CID22753785
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Name[(3-chloro-4-propan-2-yloxyphenyl)methyl-diethylazaniumyl]methanethioate
SMILESCC[N+](CC)(Cc1ccc(OC(C)C)c(Cl)c1)C(=O)[S-]
InChIInChI=1S/C15H22ClNO2S/c1-5-17(6-2,15(18)20)10-12-7-8-14(13(16)9-12)19-11(3)4/h7-9,11H,5-6,10H2,1-4H3
InChIKeyDNSOUXBQZPWTFQ-UHFFFAOYSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-propan-2-yloxyphenyl)propan-2-one
CID 82494710
3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 83549965
N-(2-aminoethyl)-2-(3-chloro-4-propan-2-yloxyphenyl)acetamide
CID 95474116
(2S)-N-[(3-chloro-4-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 51990395
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
(2S)-1-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 51996926
N-[(3-chloro-4-propan-2-yloxyphenyl)methyl]pyridine-4-carboxamide
CID 110782158
ethyl (1E)-N-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]ethanimidate
CID 169061013
3-(3-chloro-4-propan-2-yloxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 83953051
ethyl 2-(3-chloro-4-propan-2-yloxyphenyl)-2-fluoropropanoate
CID 105426766
ethyl N-(3-chloro-4-propan-2-yloxyphenyl)carbamate
CID 60747816
2-(2-chloro-4-ethylphenoxy)propanehydrazide
CID 54793011

Frequently Asked Questions

What is the IUPAC name of [(3-chloro-4-propan-2-yloxyphenyl)methyl-diethylazaniumyl]methanethioate?
The IUPAC name of [(3-chloro-4-propan-2-yloxyphenyl)methyl-diethylazaniumyl]methanethioate (CID 22753785) is [(3-chloro-4-propan-2-yloxyphenyl)methyl-diethylazaniumyl]methanethioate.
What is the SMILES notation for [(3-chloro-4-propan-2-yloxyphenyl)methyl-diethylazaniumyl]methanethioate?
The canonical SMILES for [(3-chloro-4-propan-2-yloxyphenyl)methyl-diethylazaniumyl]methanethioate is CC[N+](CC)(Cc1ccc(OC(C)C)c(Cl)c1)C(=O)[S-].
What is the InChIKey of [(3-chloro-4-propan-2-yloxyphenyl)methyl-diethylazaniumyl]methanethioate?
The InChIKey is DNSOUXBQZPWTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-5-17(6-2,15(18)20)10-12-7-8-14(13(16)9-12)19-11(3)4/h7-9,11H,5-6,10H2,1-4H3.
What are the key properties of [(3-chloro-4-propan-2-yloxyphenyl)methyl-diethylazaniumyl]methanethioate?
[(3-chloro-4-propan-2-yloxyphenyl)methyl-diethylazaniumyl]methanethioate has a molecular weight of 315.87 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chloro-4-propan-2-yloxyphenyl)methyl-diethylazaniumyl]methanethioate is sourced from PubChem (CID 22753785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).