4-bromo-1-hydroxysulfanyl-2-methylbenzene

C7H7BrOS — CID 175413472

IUPAC4-bromo-1-hydroxysulfanyl-2-methylbenzene
SMILESCc1cc(Br)ccc1SO
InChIInChI=1S/C7H7BrOS/c1-5-4-6(8)2-3-7(5)10-9/h2-4,9H,1H3
InChIKeyUMXSAWKEUUNMOO-UHFFFAOYSA-N
MW219.10 g/mol
LogP3.32
Rot. Bonds1

About 4-bromo-1-hydroxysulfanyl-2-methylbenzene

4-bromo-1-hydroxysulfanyl-2-methylbenzene (PubChem CID 175413472) has the molecular formula C7H7BrOS and a molecular weight of 219.10 g/mol. Its IUPAC name is 4-bromo-1-hydroxysulfanyl-2-methylbenzene.

Molecular Properties

Compound Name4-bromo-1-hydroxysulfanyl-2-methylbenzene
PubChem CID175413472
Molecular FormulaC7H7BrOS
Molecular Weight219.10 g/mol
Exact Mass217.94
IUPAC Name4-bromo-1-hydroxysulfanyl-2-methylbenzene
SMILESCc1cc(Br)ccc1SO
InChIInChI=1S/C7H7BrOS/c1-5-4-6(8)2-3-7(5)10-9/h2-4,9H,1H3
InChIKeyUMXSAWKEUUNMOO-UHFFFAOYSA-N
XLogP3.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.10
LogP ≤ 53.32
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

S-(4-bromo-2-methylphenyl) chloromethanethioate
CID 2757065
4-(4-bromo-2-methylphenyl)sulfanylphenol
CID 91877655
(4-bromo-2-methylphenyl)sulfanyl-methylcarbamic acid
CID 88829938
4-bromo-2-[(5-bromo-2-methylphenyl)disulfanyl]-1-methylbenzene
CID 90249045
4-bromo-1-(4-ethylphenyl)sulfanyl-2-methylbenzene
CID 91877718
4-bromo-1-(4-methoxyphenyl)sulfanyl-2-methylbenzene
CID 91877415
tert-butyl 2-(4-bromo-2-methylphenyl)sulfanyl-2-methylpropanoate
CID 59983489
2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
CID 60634872
5-bromo-2-methylsulfanylphenol
CID 21187949
azane;4-bromo-2-methylaniline
CID 175038668
(4-bromo-2-methylphenyl)-(2,4-dimethylphenyl)methanol
CID 61101101
1-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-3-tert-butylthiourea
CID 9425519

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-hydroxysulfanyl-2-methylbenzene?
The IUPAC name of 4-bromo-1-hydroxysulfanyl-2-methylbenzene (CID 175413472) is 4-bromo-1-hydroxysulfanyl-2-methylbenzene.
What is the SMILES notation for 4-bromo-1-hydroxysulfanyl-2-methylbenzene?
The canonical SMILES for 4-bromo-1-hydroxysulfanyl-2-methylbenzene is Cc1cc(Br)ccc1SO.
What is the InChIKey of 4-bromo-1-hydroxysulfanyl-2-methylbenzene?
The InChIKey is UMXSAWKEUUNMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrOS/c1-5-4-6(8)2-3-7(5)10-9/h2-4,9H,1H3.
What are the key properties of 4-bromo-1-hydroxysulfanyl-2-methylbenzene?
4-bromo-1-hydroxysulfanyl-2-methylbenzene has a molecular weight of 219.10 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-hydroxysulfanyl-2-methylbenzene is sourced from PubChem (CID 175413472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).