4-bromo-3,4-bis(sulfanyl)butan-1-ol

C4H9BrOS2 — CID 87191256

IUPAC4-bromo-3,4-bis(sulfanyl)butan-1-ol
SMILESOCCC(S)C(S)Br
InChIInChI=1S/C4H9BrOS2/c5-4(8)3(7)1-2-6/h3-4,6-8H,1-2H2
InChIKeyVYIFUAUYXUAOCR-UHFFFAOYSA-N
MW217.15 g/mol
LogP1.32
Rot. Bonds3

About 4-bromo-3,4-bis(sulfanyl)butan-1-ol

4-bromo-3,4-bis(sulfanyl)butan-1-ol (PubChem CID 87191256) has the molecular formula C4H9BrOS2 and a molecular weight of 217.15 g/mol. Its IUPAC name is 4-bromo-3,4-bis(sulfanyl)butan-1-ol.

Molecular Properties

Compound Name4-bromo-3,4-bis(sulfanyl)butan-1-ol
PubChem CID87191256
Molecular FormulaC4H9BrOS2
Molecular Weight217.15 g/mol
Exact Mass215.93
IUPAC Name4-bromo-3,4-bis(sulfanyl)butan-1-ol
SMILESOCCC(S)C(S)Br
InChIInChI=1S/C4H9BrOS2/c5-4(8)3(7)1-2-6/h3-4,6-8H,1-2H2
InChIKeyVYIFUAUYXUAOCR-UHFFFAOYSA-N
XLogP1.32
TPSA20.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(sulfanyl)pentane-1,5-diol
CID 57299441
5-bromopent-4-yne-1,3-diol
CID 122664680
4-methyl-3-sulfanylpentane-1,4-diol
CID 12674045
1,2-bis(sulfanyl)hexane-1,6-diol
CID 175360461
5,5-bis(sulfanyl)pentan-1-ol
CID 57005113
(3S)-3-sulfanylheptan-1-ol
CID 86617942
azanium 4-hydroxy-2-sulfanylbutanoate
CID 139931413
1,6-bis(sulfanyl)octane-1,8-diol
CID 139735028
pent-4-yne-1,3-diol
CID 46910264
1-sulfanylpentane-1,5-diol
CID 57040423
8,8-dibromooctan-1-ol
CID 87333664
3-bromo-4-nitropentan-1-ol
CID 174456349

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,4-bis(sulfanyl)butan-1-ol?
The IUPAC name of 4-bromo-3,4-bis(sulfanyl)butan-1-ol (CID 87191256) is 4-bromo-3,4-bis(sulfanyl)butan-1-ol.
What is the SMILES notation for 4-bromo-3,4-bis(sulfanyl)butan-1-ol?
The canonical SMILES for 4-bromo-3,4-bis(sulfanyl)butan-1-ol is OCCC(S)C(S)Br.
What is the InChIKey of 4-bromo-3,4-bis(sulfanyl)butan-1-ol?
The InChIKey is VYIFUAUYXUAOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BrOS2/c5-4(8)3(7)1-2-6/h3-4,6-8H,1-2H2.
What are the key properties of 4-bromo-3,4-bis(sulfanyl)butan-1-ol?
4-bromo-3,4-bis(sulfanyl)butan-1-ol has a molecular weight of 217.15 g/mol, XLogP of 1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,4-bis(sulfanyl)butan-1-ol is sourced from PubChem (CID 87191256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).