2-benzylsulfanylpropan-2-ol;hydrobromide

C10H15BrOS — CID 138504401

IUPAC2-benzylsulfanylpropan-2-ol;hydrobromide
SMILESBr.CC(C)(O)SCc1ccccc1
InChIInChI=1S/C10H14OS.BrH/c1-10(2,11)12-8-9-6-4-3-5-7-9;/h3-7,11H,8H2,1-2H3;1H
InChIKeyODPUFIUWAMQTJB-UHFFFAOYSA-N
MW263.20 g/mol
LogP3.23
Rot. Bonds3

About 2-benzylsulfanylpropan-2-ol;hydrobromide

2-benzylsulfanylpropan-2-ol;hydrobromide (PubChem CID 138504401) has the molecular formula C10H15BrOS and a molecular weight of 263.20 g/mol. Its IUPAC name is 2-benzylsulfanylpropan-2-ol;hydrobromide.

Molecular Properties

Compound Name2-benzylsulfanylpropan-2-ol;hydrobromide
PubChem CID138504401
Molecular FormulaC10H15BrOS
Molecular Weight263.20 g/mol
Exact Mass262.00
IUPAC Name2-benzylsulfanylpropan-2-ol;hydrobromide
SMILESBr.CC(C)(O)SCc1ccccc1
InChIInChI=1S/C10H14OS.BrH/c1-10(2,11)12-8-9-6-4-3-5-7-9;/h3-7,11H,8H2,1-2H3;1H
InChIKeyODPUFIUWAMQTJB-UHFFFAOYSA-N
XLogP3.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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N,1,1-tris(benzylsulfanyl)ethanamine;hydrochloride
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2-benzylsulfanyl-2-phenylpropanenitrile
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1-benzylsulfanyl-2,3-dimethylbutan-2-ol
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CID 143821204
ethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
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1-amino-4-benzylsulfanyl-2-methylbutan-2-ol
CID 64814024
(2S,3S,4R)-4-benzylsulfanyl-2,4-dimethylhexane-1,3-diol
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1-chloropentane;trifluoromethylsulfanylmethylbenzene
CID 175332086
1-(tert-butylsulfanylmethyl)-4-[2-methyl-2-(2-phenylethylsulfanyl)propyl]benzene
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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanylpropan-2-ol;hydrobromide?
The IUPAC name of 2-benzylsulfanylpropan-2-ol;hydrobromide (CID 138504401) is 2-benzylsulfanylpropan-2-ol;hydrobromide.
What is the SMILES notation for 2-benzylsulfanylpropan-2-ol;hydrobromide?
The canonical SMILES for 2-benzylsulfanylpropan-2-ol;hydrobromide is Br.CC(C)(O)SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanylpropan-2-ol;hydrobromide?
The InChIKey is ODPUFIUWAMQTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS.BrH/c1-10(2,11)12-8-9-6-4-3-5-7-9;/h3-7,11H,8H2,1-2H3;1H.
What are the key properties of 2-benzylsulfanylpropan-2-ol;hydrobromide?
2-benzylsulfanylpropan-2-ol;hydrobromide has a molecular weight of 263.20 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanylpropan-2-ol;hydrobromide is sourced from PubChem (CID 138504401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).