1-bromo-3-hydroxysulfanylbenzene

C6H5BrOS — CID 142318531

IUPAC1-bromo-3-hydroxysulfanylbenzene
SMILESOSc1cccc(Br)c1
InChIInChI=1S/C6H5BrOS/c7-5-2-1-3-6(4-5)9-8/h1-4,8H
InChIKeyVSLLKBGDMQXUCJ-UHFFFAOYSA-N
MW205.08 g/mol
LogP3.01
Rot. Bonds1

About 1-bromo-3-hydroxysulfanylbenzene

1-bromo-3-hydroxysulfanylbenzene (PubChem CID 142318531) has the molecular formula C6H5BrOS and a molecular weight of 205.08 g/mol. Its IUPAC name is 1-bromo-3-hydroxysulfanylbenzene.

Molecular Properties

Compound Name1-bromo-3-hydroxysulfanylbenzene
PubChem CID142318531
Molecular FormulaC6H5BrOS
Molecular Weight205.08 g/mol
Exact Mass203.92
IUPAC Name1-bromo-3-hydroxysulfanylbenzene
SMILESOSc1cccc(Br)c1
InChIInChI=1S/C6H5BrOS/c7-5-2-1-3-6(4-5)9-8/h1-4,8H
InChIKeyVSLLKBGDMQXUCJ-UHFFFAOYSA-N
XLogP3.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.08
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(hydroxysulfanyl)benzene
CID 102321523
1-bromo-3-methylsulfanylbenzene
CID 2735627
S-(3-bromophenyl) ethanethioate
CID 71374837
1,3-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 54590075
(3-bromophenyl)sulfanyl hypochlorite
CID 145473224
1-(3-bromophenyl)sulfanyl-3,5-dichlorobenzene
CID 163695952
2-(3-bromophenyl)sulfanyl-2-fluoroacetic acid
CID 79357808
4-[(3-bromophenyl)sulfanylmethyl]aniline
CID 62805320
CID 161372941
CID 161372941
2-(3-bromophenyl)sulfanylacetaldehyde
CID 54207493
1,3-dibromobenzene;1,4-dibromobenzene
CID 70555684
trans-(1S,2S)-2-(3-bromophenyl)sulfanylcyclohexan-1-ol
CID 67808949

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-hydroxysulfanylbenzene?
The IUPAC name of 1-bromo-3-hydroxysulfanylbenzene (CID 142318531) is 1-bromo-3-hydroxysulfanylbenzene.
What is the SMILES notation for 1-bromo-3-hydroxysulfanylbenzene?
The canonical SMILES for 1-bromo-3-hydroxysulfanylbenzene is OSc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-hydroxysulfanylbenzene?
The InChIKey is VSLLKBGDMQXUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrOS/c7-5-2-1-3-6(4-5)9-8/h1-4,8H.
What are the key properties of 1-bromo-3-hydroxysulfanylbenzene?
1-bromo-3-hydroxysulfanylbenzene has a molecular weight of 205.08 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-hydroxysulfanylbenzene is sourced from PubChem (CID 142318531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).