4-bromo-3-(3-bromopropyl)benzenethiol

C9H10Br2S — CID 118817232

IUPAC4-bromo-3-(3-bromopropyl)benzenethiol
SMILESSc1ccc(Br)c(CCCBr)c1
InChIInChI=1S/C9H10Br2S/c10-5-1-2-7-6-8(12)3-4-9(7)11/h3-4,6,12H,1-2,5H2
InChIKeyQIOFZDGPBMMOPD-UHFFFAOYSA-N
MW310.05 g/mol
LogP4.07
Rot. Bonds3

About 4-bromo-3-(3-bromopropyl)benzenethiol

4-bromo-3-(3-bromopropyl)benzenethiol (PubChem CID 118817232) has the molecular formula C9H10Br2S and a molecular weight of 310.05 g/mol. Its IUPAC name is 4-bromo-3-(3-bromopropyl)benzenethiol.

Molecular Properties

Compound Name4-bromo-3-(3-bromopropyl)benzenethiol
PubChem CID118817232
Molecular FormulaC9H10Br2S
Molecular Weight310.05 g/mol
Exact Mass307.89
IUPAC Name4-bromo-3-(3-bromopropyl)benzenethiol
SMILESSc1ccc(Br)c(CCCBr)c1
InChIInChI=1S/C9H10Br2S/c10-5-1-2-7-6-8(12)3-4-9(7)11/h3-4,6,12H,1-2,5H2
InChIKeyQIOFZDGPBMMOPD-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.05
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

1-bromo-2-(3-bromopropyl)-4-(trifluoromethoxy)benzene
CID 118800457
4-bromo-2-(3-bromopropyl)benzenethiol
CID 131117430
1-bromo-2-(3-bromopropyl)-4,5-dimethylbenzene
CID 83921853
1-bromo-4-(3-bromopropyl)-2-(fluoromethyl)benzene
CID 119024034
3-bromo-4-decylbenzenethiol
CID 19016655
2-bromo-1-(3-bromopropyl)-4-fluorobenzene
CID 62604582
4-(3-bromopropyl)-3-sulfanylphenol
CID 131168124
2-(3-bromopropyl)-6-methylbenzenethiol
CID 130787969
[3-bromo-4-(3-bromopropyl)phenyl]methanol
CID 134625359
4-bromo-3-(3-hydroxypropyl)phenol
CID 66845048
3-bromo-4-ethylbenzenethiol
CID 91873957
4-bromo-3-(3-chloropropyl)aniline
CID 118834574

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(3-bromopropyl)benzenethiol?
The IUPAC name of 4-bromo-3-(3-bromopropyl)benzenethiol (CID 118817232) is 4-bromo-3-(3-bromopropyl)benzenethiol.
What is the SMILES notation for 4-bromo-3-(3-bromopropyl)benzenethiol?
The canonical SMILES for 4-bromo-3-(3-bromopropyl)benzenethiol is Sc1ccc(Br)c(CCCBr)c1.
What is the InChIKey of 4-bromo-3-(3-bromopropyl)benzenethiol?
The InChIKey is QIOFZDGPBMMOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2S/c10-5-1-2-7-6-8(12)3-4-9(7)11/h3-4,6,12H,1-2,5H2.
What are the key properties of 4-bromo-3-(3-bromopropyl)benzenethiol?
4-bromo-3-(3-bromopropyl)benzenethiol has a molecular weight of 310.05 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(3-bromopropyl)benzenethiol is sourced from PubChem (CID 118817232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).