3-(4-bromo-2-fluorophenyl)naphthalene-1-thiol

C16H10BrFS — CID 175374858

IUPAC3-(4-bromo-2-fluorophenyl)naphthalene-1-thiol
SMILESFc1cc(Br)ccc1-c1cc(S)c2ccccc2c1
InChIInChI=1S/C16H10BrFS/c17-12-5-6-13(15(18)9-12)11-7-10-3-1-2-4-14(10)16(19)8-11/h1-9,19H
InChIKeyLPEHOMNWHBQCMC-UHFFFAOYSA-N
MW333.23 g/mol
LogP5.70
Rot. Bonds1

About 3-(4-bromo-2-fluorophenyl)naphthalene-1-thiol

3-(4-bromo-2-fluorophenyl)naphthalene-1-thiol (PubChem CID 175374858) has the molecular formula C16H10BrFS and a molecular weight of 333.23 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)naphthalene-1-thiol.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)naphthalene-1-thiol
PubChem CID175374858
Molecular FormulaC16H10BrFS
Molecular Weight333.23 g/mol
Exact Mass331.97
IUPAC Name3-(4-bromo-2-fluorophenyl)naphthalene-1-thiol
SMILESFc1cc(Br)ccc1-c1cc(S)c2ccccc2c1
InChIInChI=1S/C16H10BrFS/c17-12-5-6-13(15(18)9-12)11-7-10-3-1-2-4-14(10)16(19)8-11/h1-9,19H
InChIKeyLPEHOMNWHBQCMC-UHFFFAOYSA-N
XLogP5.70
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.23
LogP ≤ 55.70
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

5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene
CID 150640435
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CID 170658602
2-bromo-6-(3-bromonaphthalen-1-yl)naphthalene
CID 142720539
4-bromo-2-fluoro-1-(4-propylphenyl)benzene
CID 22717506
4-(4-bromo-2-fluorophenyl)dibenzothiophene
CID 126592593
2-(5-bromo-2-chlorophenyl)phenanthrene
CID 167303634
4-bromo-2-fluoro-1-(2-methoxyphenyl)benzene
CID 67003117
4-(4-bromo-2-fluorophenyl)benzoic acid
CID 54325449
2-[3,5-bis(1-bromonaphthalen-2-yl)phenyl]-1-bromonaphthalene
CID 71484457
2-(2,4-difluorophenyl)naphthalene
CID 57155988
2-(4-bromo-2-fluorophenyl)imidazo[1,2-a]pyridin-3-amine
CID 63617916
2-(2-fluorophenyl)anthracene
CID 150861452

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)naphthalene-1-thiol?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)naphthalene-1-thiol (CID 175374858) is 3-(4-bromo-2-fluorophenyl)naphthalene-1-thiol.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)naphthalene-1-thiol?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)naphthalene-1-thiol is Fc1cc(Br)ccc1-c1cc(S)c2ccccc2c1.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)naphthalene-1-thiol?
The InChIKey is LPEHOMNWHBQCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFS/c17-12-5-6-13(15(18)9-12)11-7-10-3-1-2-4-14(10)16(19)8-11/h1-9,19H.
What are the key properties of 3-(4-bromo-2-fluorophenyl)naphthalene-1-thiol?
3-(4-bromo-2-fluorophenyl)naphthalene-1-thiol has a molecular weight of 333.23 g/mol, XLogP of 5.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)naphthalene-1-thiol is sourced from PubChem (CID 175374858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).