2-aminoethyl (2,4-dichlorophenyl)methylsulfanylformate;hydrochloride

C10H12Cl3NO2S — CID 162663453

IUPAC2-aminoethyl (2,4-dichlorophenyl)methylsulfanylformate;hydrochloride
SMILESCl.NCCOC(=O)SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H11Cl2NO2S.ClH/c11-8-2-1-7(9(12)5-8)6-16-10(14)15-4-3-13;/h1-2,5H,3-4,6,13H2;1H
InChIKeyDFOAXBFQZWDHJN-UHFFFAOYSA-N
MW316.64 g/mol
LogP3.74
Rot. Bonds4

About 2-aminoethyl (2,4-dichlorophenyl)methylsulfanylformate;hydrochloride

2-aminoethyl (2,4-dichlorophenyl)methylsulfanylformate;hydrochloride (PubChem CID 162663453) has the molecular formula C10H12Cl3NO2S and a molecular weight of 316.64 g/mol. Its IUPAC name is 2-aminoethyl (2,4-dichlorophenyl)methylsulfanylformate;hydrochloride.

Molecular Properties

Compound Name2-aminoethyl (2,4-dichlorophenyl)methylsulfanylformate;hydrochloride
PubChem CID162663453
Molecular FormulaC10H12Cl3NO2S
Molecular Weight316.64 g/mol
Exact Mass314.97
IUPAC Name2-aminoethyl (2,4-dichlorophenyl)methylsulfanylformate;hydrochloride
SMILESCl.NCCOC(=O)SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H11Cl2NO2S.ClH/c11-8-2-1-7(9(12)5-8)6-16-10(14)15-4-3-13;/h1-2,5H,3-4,6,13H2;1H
InChIKeyDFOAXBFQZWDHJN-UHFFFAOYSA-N
XLogP3.74
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.64
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride
CID 12526767
2-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethoxy]ethanamine
CID 82181081
bis(2-(2,4-dichlorophenyl)ethanamine);hydrochloride
CID 175176503
ethyl 2-[(2,4-dichlorophenyl)methylsulfanyl]acetate
CID 5128433
(2,4-dichlorophenyl)methylsulfanyl-(4-hydroxyphenyl)sulfanylmethanone
CID 177407153
2-[(2,4-dichlorophenyl)methoxy]ethanamine
CID 14821323
fluoro 2-(2,4-dichlorophenyl)acetate
CID 144704595
1-(2,4-dichlorophenyl)-4-methoxybutan-2-one
CID 62621708
7-amino-1-(2,4-dichlorophenyl)heptan-2-one
CID 116549900
4-amino-1-(2,4-dichlorophenyl)-3-methylbutan-2-one
CID 116564374
2-chloro-3-(2,4-dichlorophenyl)propanamide
CID 82054649
2-(2,4-dichlorophenyl)-N-methylacetohydrazide
CID 116844869

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl (2,4-dichlorophenyl)methylsulfanylformate;hydrochloride?
The IUPAC name of 2-aminoethyl (2,4-dichlorophenyl)methylsulfanylformate;hydrochloride (CID 162663453) is 2-aminoethyl (2,4-dichlorophenyl)methylsulfanylformate;hydrochloride.
What is the SMILES notation for 2-aminoethyl (2,4-dichlorophenyl)methylsulfanylformate;hydrochloride?
The canonical SMILES for 2-aminoethyl (2,4-dichlorophenyl)methylsulfanylformate;hydrochloride is Cl.NCCOC(=O)SCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-aminoethyl (2,4-dichlorophenyl)methylsulfanylformate;hydrochloride?
The InChIKey is DFOAXBFQZWDHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO2S.ClH/c11-8-2-1-7(9(12)5-8)6-16-10(14)15-4-3-13;/h1-2,5H,3-4,6,13H2;1H.
What are the key properties of 2-aminoethyl (2,4-dichlorophenyl)methylsulfanylformate;hydrochloride?
2-aminoethyl (2,4-dichlorophenyl)methylsulfanylformate;hydrochloride has a molecular weight of 316.64 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl (2,4-dichlorophenyl)methylsulfanylformate;hydrochloride is sourced from PubChem (CID 162663453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).