5-Bromo-2-methylbenzene-1-thiol

C7H7BrS — CID 19018166

IUPAC5-bromo-2-methylbenzenethiol
SMILESCC1=C(C=C(C=C1)Br)S
InChIInChI=1S/C7H7BrS/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3
InChIKeySFFDMQAUOUPZMM-UHFFFAOYSA-N
MW203.10 g/mol
LogP3.10
Rot. Bonds

About 5-Bromo-2-methylbenzene-1-thiol

5-Bromo-2-methylbenzene-1-thiol (PubChem CID 19018166) has the molecular formula C7H7BrS and a molecular weight of 203.10 g/mol. Its IUPAC name is 5-bromo-2-methylbenzenethiol.

Molecular Properties

Compound Name5-Bromo-2-methylbenzene-1-thiol
PubChem CID19018166
Molecular FormulaC7H7BrS
Molecular Weight203.10 g/mol
Exact Mass201.95
IUPAC Name5-bromo-2-methylbenzenethiol
SMILESCC1=C(C=C(C=C1)Br)S
InChIInChI=1S/C7H7BrS/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3
InChIKeySFFDMQAUOUPZMM-UHFFFAOYSA-N
XLogP3.10
TPSA1.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity94

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.10
LogP ≤ 53.10
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

CID 271218
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CID 19921798
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CID 4962163
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CID 137795906
CID 137795906
CID 50997995
CID 50997995
CID 50998054
CID 50998054
CID 50998617
CID 50998617
CID 86276493
CID 86276493
CID 91880752
CID 91880752
CID 118165018
CID 118165018
CID 118524839
CID 118524839

Frequently Asked Questions

What is the IUPAC name of 5-Bromo-2-methylbenzene-1-thiol?
The IUPAC name of 5-Bromo-2-methylbenzene-1-thiol (CID 19018166) is 5-bromo-2-methylbenzenethiol.
What is the SMILES notation for 5-Bromo-2-methylbenzene-1-thiol?
The canonical SMILES for 5-Bromo-2-methylbenzene-1-thiol is CC1=C(C=C(C=C1)Br)S.
What is the InChIKey of 5-Bromo-2-methylbenzene-1-thiol?
The InChIKey is SFFDMQAUOUPZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrS/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3.
What are the key properties of 5-Bromo-2-methylbenzene-1-thiol?
5-Bromo-2-methylbenzene-1-thiol has a molecular weight of 203.10 g/mol, XLogP of 3.10, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-Bromo-2-methylbenzene-1-thiol is sourced from PubChem (CID 19018166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).