5-bromo-3,7-dimethylnaphthalene-2-thiol

C12H11BrS — CID 163363540

IUPAC5-bromo-3,7-dimethylnaphthalene-2-thiol
SMILESCc1cc(Br)c2cc(C)c(S)cc2c1
InChIInChI=1S/C12H11BrS/c1-7-3-9-6-12(14)8(2)5-10(9)11(13)4-7/h3-6,14H,1-2H3
InChIKeyJEOZRTXDVVAZRI-UHFFFAOYSA-N
MW267.19 g/mol
LogP4.51
Rot. Bonds

About 5-bromo-3,7-dimethylnaphthalene-2-thiol

5-bromo-3,7-dimethylnaphthalene-2-thiol (PubChem CID 163363540) has the molecular formula C12H11BrS and a molecular weight of 267.19 g/mol. Its IUPAC name is 5-bromo-3,7-dimethylnaphthalene-2-thiol.

Molecular Properties

Compound Name5-bromo-3,7-dimethylnaphthalene-2-thiol
PubChem CID163363540
Molecular FormulaC12H11BrS
Molecular Weight267.19 g/mol
Exact Mass265.98
IUPAC Name5-bromo-3,7-dimethylnaphthalene-2-thiol
SMILESCc1cc(Br)c2cc(C)c(S)cc2c1
InChIInChI=1S/C12H11BrS/c1-7-3-9-6-12(14)8(2)5-10(9)11(13)4-7/h3-6,14H,1-2H3
InChIKeyJEOZRTXDVVAZRI-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.19
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,7-dimethylnaphthalene-2-thiol?
The IUPAC name of 5-bromo-3,7-dimethylnaphthalene-2-thiol (CID 163363540) is 5-bromo-3,7-dimethylnaphthalene-2-thiol.
What is the SMILES notation for 5-bromo-3,7-dimethylnaphthalene-2-thiol?
The canonical SMILES for 5-bromo-3,7-dimethylnaphthalene-2-thiol is Cc1cc(Br)c2cc(C)c(S)cc2c1.
What is the InChIKey of 5-bromo-3,7-dimethylnaphthalene-2-thiol?
The InChIKey is JEOZRTXDVVAZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrS/c1-7-3-9-6-12(14)8(2)5-10(9)11(13)4-7/h3-6,14H,1-2H3.
What are the key properties of 5-bromo-3,7-dimethylnaphthalene-2-thiol?
5-bromo-3,7-dimethylnaphthalene-2-thiol has a molecular weight of 267.19 g/mol, XLogP of 4.51, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,7-dimethylnaphthalene-2-thiol is sourced from PubChem (CID 163363540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).