2-thiomorpholin-4-ium-4-ylethyl 3-bromopropanoate

C9H17BrNO2S+ — CID 162509353

IUPAC2-thiomorpholin-4-ium-4-ylethyl 3-bromopropanoate
SMILESO=C(CCBr)OCC[NH+]1CCSCC1
InChIInChI=1S/C9H16BrNO2S/c10-2-1-9(12)13-6-3-11-4-7-14-8-5-11/h1-8H2/p+1
InChIKeyQVSDPZACNUJNDZ-UHFFFAOYSA-O
MW283.21 g/mol
LogP-0.05
Rot. Bonds5

About 2-thiomorpholin-4-ium-4-ylethyl 3-bromopropanoate

2-thiomorpholin-4-ium-4-ylethyl 3-bromopropanoate (PubChem CID 162509353) has the molecular formula C9H17BrNO2S+ and a molecular weight of 283.21 g/mol. Its IUPAC name is 2-thiomorpholin-4-ium-4-ylethyl 3-bromopropanoate.

Molecular Properties

Compound Name2-thiomorpholin-4-ium-4-ylethyl 3-bromopropanoate
PubChem CID162509353
Molecular FormulaC9H17BrNO2S+
Molecular Weight283.21 g/mol
Exact Mass282.02
IUPAC Name2-thiomorpholin-4-ium-4-ylethyl 3-bromopropanoate
SMILESO=C(CCBr)OCC[NH+]1CCSCC1
InChIInChI=1S/C9H16BrNO2S/c10-2-1-9(12)13-6-3-11-4-7-14-8-5-11/h1-8H2/p+1
InChIKeyQVSDPZACNUJNDZ-UHFFFAOYSA-O
XLogP-0.05
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-piperidin-1-ium-1-ylethyl 3-bromopropanoate
CID 162508067
2-piperazin-1-ium-1-ylethyl 3-iodopropanoate
CID 162508293
2-morpholin-4-ium-4-ylethyl 3-sulfanylpropanoate
CID 168757856
2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 3-iodopropanoate
CID 162508673
bis(3-bromopropyl) hexanedioate
CID 11188379
tridecyl 3-bromopropanoate
CID 164886492
2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodoacetate
CID 162508088
bis(4-bromobutyl) butanedioate
CID 90257094
2-(7-bromoheptanoyloxy)ethyl 7-bromoheptanoate
CID 176764920
2-bromoethyl 3-aminopropanoate
CID 15703163
2-fluoroethyl 6-bromohexanoate
CID 9846
10-bromodecyl 8-bromooctanoate
CID 71420607

Frequently Asked Questions

What is the IUPAC name of 2-thiomorpholin-4-ium-4-ylethyl 3-bromopropanoate?
The IUPAC name of 2-thiomorpholin-4-ium-4-ylethyl 3-bromopropanoate (CID 162509353) is 2-thiomorpholin-4-ium-4-ylethyl 3-bromopropanoate.
What is the SMILES notation for 2-thiomorpholin-4-ium-4-ylethyl 3-bromopropanoate?
The canonical SMILES for 2-thiomorpholin-4-ium-4-ylethyl 3-bromopropanoate is O=C(CCBr)OCC[NH+]1CCSCC1.
What is the InChIKey of 2-thiomorpholin-4-ium-4-ylethyl 3-bromopropanoate?
The InChIKey is QVSDPZACNUJNDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16BrNO2S/c10-2-1-9(12)13-6-3-11-4-7-14-8-5-11/h1-8H2/p+1.
What are the key properties of 2-thiomorpholin-4-ium-4-ylethyl 3-bromopropanoate?
2-thiomorpholin-4-ium-4-ylethyl 3-bromopropanoate has a molecular weight of 283.21 g/mol, XLogP of -0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiomorpholin-4-ium-4-ylethyl 3-bromopropanoate is sourced from PubChem (CID 162509353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).