ethyl 2-(thian-1-ium-1-yl)acetate bromide

C9H17BrO2S — CID 10825824

IUPACethyl 2-(thian-1-ium-1-yl)acetate bromide
SMILESCCOC(=O)C[S+]1CCCCC1.[Br-]
InChIInChI=1S/C9H17O2S.BrH/c1-2-11-9(10)8-12-6-4-3-5-7-12;/h2-8H2,1H3;1H/q+1;/p-1
InChIKeyBINVMAQJIVDWSM-UHFFFAOYSA-M
MW269.20 g/mol
LogP-1.64
Rot. Bonds3

About ethyl 2-(thian-1-ium-1-yl)acetate bromide

ethyl 2-(thian-1-ium-1-yl)acetate bromide (PubChem CID 10825824) has the molecular formula C9H17BrO2S and a molecular weight of 269.20 g/mol. Its IUPAC name is ethyl 2-(thian-1-ium-1-yl)acetate bromide.

Molecular Properties

Compound Nameethyl 2-(thian-1-ium-1-yl)acetate bromide
PubChem CID10825824
Molecular FormulaC9H17BrO2S
Molecular Weight269.20 g/mol
Exact Mass268.01
IUPAC Nameethyl 2-(thian-1-ium-1-yl)acetate bromide
SMILESCCOC(=O)C[S+]1CCCCC1.[Br-]
InChIInChI=1S/C9H17O2S.BrH/c1-2-11-9(10)8-12-6-4-3-5-7-12;/h2-8H2,1H3;1H/q+1;/p-1
InChIKeyBINVMAQJIVDWSM-UHFFFAOYSA-M
XLogP-1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 5-1.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-acetyloxyethoxy)ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate
CID 58780076
2-cyclopentyloxyethyl 2-(thiolan-1-ium-1-yl)acetate
CID 58780050
cyclohexane;ethyl 3-hydroxypropanoate
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ethyl propanoate;methane
CID 161360642
alumane;ethyl propanoate
CID 174257559
2-(2-ethoxyethoxy)ethyl 2-(1,4-oxathian-4-ium-4-yl)acetate
CID 58779972
pentadecakis(cyclohexane);ethyl acetate
CID 173010680
(cyclohexane);ethyl acetate
CID 173021642
ethyl propanoate;titanium(4+);tetrachloride
CID 173205872
calcium;ethyl propanoate;hydride
CID 173132885
ethyl propanoate;tin(2+);dichloride
CID 171374953
ethyl 2-chloroacetate
CID 7751

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(thian-1-ium-1-yl)acetate bromide?
The IUPAC name of ethyl 2-(thian-1-ium-1-yl)acetate bromide (CID 10825824) is ethyl 2-(thian-1-ium-1-yl)acetate bromide.
What is the SMILES notation for ethyl 2-(thian-1-ium-1-yl)acetate bromide?
The canonical SMILES for ethyl 2-(thian-1-ium-1-yl)acetate bromide is CCOC(=O)C[S+]1CCCCC1.[Br-].
What is the InChIKey of ethyl 2-(thian-1-ium-1-yl)acetate bromide?
The InChIKey is BINVMAQJIVDWSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17O2S.BrH/c1-2-11-9(10)8-12-6-4-3-5-7-12;/h2-8H2,1H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-(thian-1-ium-1-yl)acetate bromide?
ethyl 2-(thian-1-ium-1-yl)acetate bromide has a molecular weight of 269.20 g/mol, XLogP of -1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(thian-1-ium-1-yl)acetate bromide is sourced from PubChem (CID 10825824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).