[(2R)-2-(chloroamino)-3-sulfanylpropyl] 2,2-dimethylpropanoate

C8H16ClNO2S — CID 143825709

IUPAC[(2R)-2-(chloroamino)-3-sulfanylpropyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H](CS)NCl
InChIInChI=1S/C8H16ClNO2S/c1-8(2,3)7(11)12-4-6(5-13)10-9/h6,10,13H,4-5H2,1-3H3/t6-/m1/s1
InChIKeyAYZOOSWRDUPQJE-ZCFIWIBFSA-N
MW225.74 g/mol
LogP1.62
Rot. Bonds4

About [(2R)-2-(chloroamino)-3-sulfanylpropyl] 2,2-dimethylpropanoate

[(2R)-2-(chloroamino)-3-sulfanylpropyl] 2,2-dimethylpropanoate (PubChem CID 143825709) has the molecular formula C8H16ClNO2S and a molecular weight of 225.74 g/mol. Its IUPAC name is [(2R)-2-(chloroamino)-3-sulfanylpropyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-2-(chloroamino)-3-sulfanylpropyl] 2,2-dimethylpropanoate
PubChem CID143825709
Molecular FormulaC8H16ClNO2S
Molecular Weight225.74 g/mol
Exact Mass225.06
IUPAC Name[(2R)-2-(chloroamino)-3-sulfanylpropyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H](CS)NCl
InChIInChI=1S/C8H16ClNO2S/c1-8(2,3)7(11)12-4-6(5-13)10-9/h6,10,13H,4-5H2,1-3H3/t6-/m1/s1
InChIKeyAYZOOSWRDUPQJE-ZCFIWIBFSA-N
XLogP1.62
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.74
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[2-[[(2S)-1-(2,2-dimethylpropanoyloxy)butan-2-yl]amino]ethylamino]butyl] 2,2-dimethylpropanoate
CID 171348747
[(2R)-2-(chloroamino)-3-[(4-methoxyphenyl)methylsulfanyl]propyl] 2,2-dimethylpropanoate
CID 59543105
[3-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2,2-dimethylpropanoate
CID 59464527
[2-(2,2-dimethylpropanoyloxymethyl)-3,3-dimethylbutyl] 2,2-dimethylpropanoate
CID 169049082
2,3-dichloropropyl 2,2-dimethylpropanoate
CID 102162680
[(2S)-2-amino-3-methylbutyl] 2,2-dimethylpropanoate
CID 89201508
2-methylbutyl 2,2-dimethylpropanoate
CID 20746726
[5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate
CID 151303076
(3-chloro-2,2-dimethyl-3-oxopropyl) 2,2-dimethylpropanoate
CID 123416365
dimethyl 2-[1-(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethyl]propanedioate
CID 62706789
[(2S,3R)-4,5-dibromo-2-(1,2-dibromoethyl)-3-(2,2-dimethylpropanoyloxymethyl)pentyl] 2,2-dimethylpropanoate
CID 10875917
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(chloroamino)-3-sulfanylpropyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-2-(chloroamino)-3-sulfanylpropyl] 2,2-dimethylpropanoate (CID 143825709) is [(2R)-2-(chloroamino)-3-sulfanylpropyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-2-(chloroamino)-3-sulfanylpropyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-2-(chloroamino)-3-sulfanylpropyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H](CS)NCl.
What is the InChIKey of [(2R)-2-(chloroamino)-3-sulfanylpropyl] 2,2-dimethylpropanoate?
The InChIKey is AYZOOSWRDUPQJE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H16ClNO2S/c1-8(2,3)7(11)12-4-6(5-13)10-9/h6,10,13H,4-5H2,1-3H3/t6-/m1/s1.
What are the key properties of [(2R)-2-(chloroamino)-3-sulfanylpropyl] 2,2-dimethylpropanoate?
[(2R)-2-(chloroamino)-3-sulfanylpropyl] 2,2-dimethylpropanoate has a molecular weight of 225.74 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(chloroamino)-3-sulfanylpropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 143825709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).