4-bromo-2-(3-bromopropyl)benzenethiol

C9H10Br2S — CID 131117430

IUPAC4-bromo-2-(3-bromopropyl)benzenethiol
SMILESSc1ccc(Br)cc1CCCBr
InChIInChI=1S/C9H10Br2S/c10-5-1-2-7-6-8(11)3-4-9(7)12/h3-4,6,12H,1-2,5H2
InChIKeyPMUHLVQWKYVKBJ-UHFFFAOYSA-N
MW310.05 g/mol
LogP4.07
Rot. Bonds3

About 4-bromo-2-(3-bromopropyl)benzenethiol

4-bromo-2-(3-bromopropyl)benzenethiol (PubChem CID 131117430) has the molecular formula C9H10Br2S and a molecular weight of 310.05 g/mol. Its IUPAC name is 4-bromo-2-(3-bromopropyl)benzenethiol.

Molecular Properties

Compound Name4-bromo-2-(3-bromopropyl)benzenethiol
PubChem CID131117430
Molecular FormulaC9H10Br2S
Molecular Weight310.05 g/mol
Exact Mass307.89
IUPAC Name4-bromo-2-(3-bromopropyl)benzenethiol
SMILESSc1ccc(Br)cc1CCCBr
InChIInChI=1S/C9H10Br2S/c10-5-1-2-7-6-8(11)3-4-9(7)12/h3-4,6,12H,1-2,5H2
InChIKeyPMUHLVQWKYVKBJ-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

3-(5-bromo-2-sulfanylphenyl)propanoic acid
CID 130792995
4-bromo-3-(3-bromopropyl)benzenethiol
CID 118817232
4-(3-bromopropyl)-3-sulfanylphenol
CID 131168124
ethyl 5-bromo-2-(3-bromopropyl)benzoate
CID 134633528
2-bromo-1-(3-bromopropyl)-4-fluorobenzene
CID 62604582
[2-bromo-3-(3-bromopropyl)phenyl]methanol
CID 118993748
2-(3-aminopropyl)-5-bromoaniline
CID 53434170
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794
4-bromo-11-(3-bromopropyl)-9-oxa-8-azatetracyclo[6.5.1.02,7.010,14]tetradeca-1(14),2(7),3,5,10,12-hexaene
CID 175135189
5-(3-bromopropyl)-2-sulfanylbenzonitrile
CID 131169291
[5-bromo-2-(difluoromethylsulfanyl)phenyl]methanol;(5-bromo-2-sulfanylphenyl)methanol
CID 161087786
5-(2,5-dibromophenyl)pentan-1-amine
CID 65301153

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-bromopropyl)benzenethiol?
The IUPAC name of 4-bromo-2-(3-bromopropyl)benzenethiol (CID 131117430) is 4-bromo-2-(3-bromopropyl)benzenethiol.
What is the SMILES notation for 4-bromo-2-(3-bromopropyl)benzenethiol?
The canonical SMILES for 4-bromo-2-(3-bromopropyl)benzenethiol is Sc1ccc(Br)cc1CCCBr.
What is the InChIKey of 4-bromo-2-(3-bromopropyl)benzenethiol?
The InChIKey is PMUHLVQWKYVKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2S/c10-5-1-2-7-6-8(11)3-4-9(7)12/h3-4,6,12H,1-2,5H2.
What are the key properties of 4-bromo-2-(3-bromopropyl)benzenethiol?
4-bromo-2-(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-2-(3-bromopropyl)benzenethiol is sourced from PubChem (CID 131117430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).