1-bromo-3-butan-2-ylsulfanylpropan-2-ol

C7H15BrOS — CID 112560961

IUPAC1-bromo-3-butan-2-ylsulfanylpropan-2-ol
SMILESCCC(C)SCC(O)CBr
InChIInChI=1S/C7H15BrOS/c1-3-6(2)10-5-7(9)4-8/h6-7,9H,3-5H2,1-2H3
InChIKeyOUGNIMFAXVCOGL-UHFFFAOYSA-N
MW227.17 g/mol
LogP2.27
Rot. Bonds5

About 1-bromo-3-butan-2-ylsulfanylpropan-2-ol

1-bromo-3-butan-2-ylsulfanylpropan-2-ol (PubChem CID 112560961) has the molecular formula C7H15BrOS and a molecular weight of 227.17 g/mol. Its IUPAC name is 1-bromo-3-butan-2-ylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-bromo-3-butan-2-ylsulfanylpropan-2-ol
PubChem CID112560961
Molecular FormulaC7H15BrOS
Molecular Weight227.17 g/mol
Exact Mass226.00
IUPAC Name1-bromo-3-butan-2-ylsulfanylpropan-2-ol
SMILESCCC(C)SCC(O)CBr
InChIInChI=1S/C7H15BrOS/c1-3-6(2)10-5-7(9)4-8/h6-7,9H,3-5H2,1-2H3
InChIKeyOUGNIMFAXVCOGL-UHFFFAOYSA-N
XLogP2.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-ylsulfanyl-5,5,5-trifluoropentan-2-ol
CID 65136348
1-butan-2-ylsulfanyl-5-methylhex-5-en-2-ol
CID 114473887
1-(1-aminopropan-2-ylsulfanyl)butan-2-ol
CID 66218600
1-butan-2-ylsulfanyl-3-methylbutan-2-amine
CID 65136124
1-butan-2-ylsulfanyl-3-piperazin-1-ylpropan-2-ol
CID 65449840
1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-ol
CID 114931519
1-butan-2-ylsulfanyl-3-thiophen-2-ylpropan-2-ol
CID 65136233
1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanylpropan-2-ol
CID 113471219
2-ethylsulfanylbutane
CID 521270
(2S)-2-amino-3-[(2R)-butan-2-yl]sulfanylpropanoic acid
CID 28744671
1-butan-2-ylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-ol
CID 107047831
1-butan-2-ylsulfanyl-3-(1-methylpyrazol-3-yl)propan-2-ol
CID 82869244

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-butan-2-ylsulfanylpropan-2-ol?
The IUPAC name of 1-bromo-3-butan-2-ylsulfanylpropan-2-ol (CID 112560961) is 1-bromo-3-butan-2-ylsulfanylpropan-2-ol.
What is the SMILES notation for 1-bromo-3-butan-2-ylsulfanylpropan-2-ol?
The canonical SMILES for 1-bromo-3-butan-2-ylsulfanylpropan-2-ol is CCC(C)SCC(O)CBr.
What is the InChIKey of 1-bromo-3-butan-2-ylsulfanylpropan-2-ol?
The InChIKey is OUGNIMFAXVCOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrOS/c1-3-6(2)10-5-7(9)4-8/h6-7,9H,3-5H2,1-2H3.
What are the key properties of 1-bromo-3-butan-2-ylsulfanylpropan-2-ol?
1-bromo-3-butan-2-ylsulfanylpropan-2-ol has a molecular weight of 227.17 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-butan-2-ylsulfanylpropan-2-ol is sourced from PubChem (CID 112560961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).