O-(4-bromobutyl) ethanethioate

C6H11BrOS — CID 141465148

IUPACO-(4-bromobutyl) ethanethioate
SMILESCC(=S)OCCCCBr
InChIInChI=1S/C6H11BrOS/c1-6(9)8-5-3-2-4-7/h2-5H2,1H3
InChIKeyXBLHOOSYERWGLK-UHFFFAOYSA-N
MW211.12 g/mol
LogP2.53
Rot. Bonds4

About O-(4-bromobutyl) ethanethioate

O-(4-bromobutyl) ethanethioate (PubChem CID 141465148) has the molecular formula C6H11BrOS and a molecular weight of 211.12 g/mol. Its IUPAC name is O-(4-bromobutyl) ethanethioate.

Molecular Properties

Compound NameO-(4-bromobutyl) ethanethioate
PubChem CID141465148
Molecular FormulaC6H11BrOS
Molecular Weight211.12 g/mol
Exact Mass209.97
IUPAC NameO-(4-bromobutyl) ethanethioate
SMILESCC(=S)OCCCCBr
InChIInChI=1S/C6H11BrOS/c1-6(9)8-5-3-2-4-7/h2-5H2,1H3
InChIKeyXBLHOOSYERWGLK-UHFFFAOYSA-N
XLogP2.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.12
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-(3-ethanethioyloxypropyl) ethanethioate
CID 15121040
O-tridecyl ethanethioate
CID 140979354
10-bromodecyl 2-methylprop-2-enoate
CID 15153821
N-(4-bromobutoxy)acetamide
CID 90951979
bis(4-bromobutyl) butanedioate
CID 90257094
6-bromohexyl carbamate
CID 174934401
6-bromohexyl undecyl carbonate
CID 163210907
10-bromodecyl 8-bromooctanoate
CID 71420607
6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate
CID 20500750
8-bromooctyl 7-bromoheptanoate
CID 102434527
4-bromobutyl 3,3-dimethylbutanoate
CID 121289442
1-bromo-6-hydroperoxyhexane
CID 11095574

Frequently Asked Questions

What is the IUPAC name of O-(4-bromobutyl) ethanethioate?
The IUPAC name of O-(4-bromobutyl) ethanethioate (CID 141465148) is O-(4-bromobutyl) ethanethioate.
What is the SMILES notation for O-(4-bromobutyl) ethanethioate?
The canonical SMILES for O-(4-bromobutyl) ethanethioate is CC(=S)OCCCCBr.
What is the InChIKey of O-(4-bromobutyl) ethanethioate?
The InChIKey is XBLHOOSYERWGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrOS/c1-6(9)8-5-3-2-4-7/h2-5H2,1H3.
What are the key properties of O-(4-bromobutyl) ethanethioate?
O-(4-bromobutyl) ethanethioate has a molecular weight of 211.12 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-bromobutyl) ethanethioate is sourced from PubChem (CID 141465148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).