(2-bromophenyl)methanethiol

C7H7BrS — CID 2773673

IUPAC(2-bromophenyl)methanethiol
SMILESSCc1ccccc1Br
InChIInChI=1S/C7H7BrS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
InChIKeyUJNSDLRPHRMVGZ-UHFFFAOYSA-N
MW203.10 g/mol
LogP2.88
Rot. Bonds1

About (2-bromophenyl)methanethiol

(2-bromophenyl)methanethiol (PubChem CID 2773673) has the molecular formula C7H7BrS and a molecular weight of 203.10 g/mol. Its IUPAC name is (2-bromophenyl)methanethiol.

Molecular Properties

Compound Name(2-bromophenyl)methanethiol
PubChem CID2773673
Molecular FormulaC7H7BrS
Molecular Weight203.10 g/mol
Exact Mass201.95
IUPAC Name(2-bromophenyl)methanethiol
SMILESSCc1ccccc1Br
InChIInChI=1S/C7H7BrS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
InChIKeyUJNSDLRPHRMVGZ-UHFFFAOYSA-N
XLogP2.88
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.10
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-Bromotoluene
CID 7236
Benzene, 1-bromo-2-(trifluoromethyl)-
CID 9806
2-Bromobenzyl bromide
CID 76965
2-Bromostyrene
CID 16264
(4-Bromophenyl)methanethiol
CID 271218
1-Bromo-2-ethylbenzene
CID 16089
1-Bromo-2-(prop-1-en-2-yl)benzene
CID 12486618
1-Bromo-2-propylbenzene
CID 15748977
2,6-Dibromotoluene
CID 34681
2-Bromo-5-fluorotoluene
CID 96743
1-Allyl-2-bromobenzene
CID 576065
2-(But-3-en-1-yl)bromobenzene
CID 3485712

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methanethiol?
The IUPAC name of (2-bromophenyl)methanethiol (CID 2773673) is (2-bromophenyl)methanethiol.
What is the SMILES notation for (2-bromophenyl)methanethiol?
The canonical SMILES for (2-bromophenyl)methanethiol is SCc1ccccc1Br.
What is the InChIKey of (2-bromophenyl)methanethiol?
The InChIKey is UJNSDLRPHRMVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2.
What are the key properties of (2-bromophenyl)methanethiol?
(2-bromophenyl)methanethiol has a molecular weight of 203.10 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methanethiol is sourced from PubChem (CID 2773673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).