1-(4-bromo-2-fluorophenyl)-3-(3-methylphenyl)sulfanylpropan-2-ol

C16H16BrFOS — CID 66086593

IUPAC1-(4-bromo-2-fluorophenyl)-3-(3-methylphenyl)sulfanylpropan-2-ol
SMILESCc1cccc(SCC(O)Cc2ccc(Br)cc2F)c1
InChIInChI=1S/C16H16BrFOS/c1-11-3-2-4-15(7-11)20-10-14(19)8-12-5-6-13(17)9-16(12)18/h2-7,9,14,19H,8,10H2,1H3
InChIKeyDQVVDMRVQHJODX-UHFFFAOYSA-N
MW355.27 g/mol
LogP4.59
Rot. Bonds5

About 1-(4-bromo-2-fluorophenyl)-3-(3-methylphenyl)sulfanylpropan-2-ol

1-(4-bromo-2-fluorophenyl)-3-(3-methylphenyl)sulfanylpropan-2-ol (PubChem CID 66086593) has the molecular formula C16H16BrFOS and a molecular weight of 355.27 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-(3-methylphenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-(3-methylphenyl)sulfanylpropan-2-ol
PubChem CID66086593
Molecular FormulaC16H16BrFOS
Molecular Weight355.27 g/mol
Exact Mass354.01
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-(3-methylphenyl)sulfanylpropan-2-ol
SMILESCc1cccc(SCC(O)Cc2ccc(Br)cc2F)c1
InChIInChI=1S/C16H16BrFOS/c1-11-3-2-4-15(7-11)20-10-14(19)8-12-5-6-13(17)9-16(12)18/h2-7,9,14,19H,8,10H2,1H3
InChIKeyDQVVDMRVQHJODX-UHFFFAOYSA-N
XLogP4.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(3-methylphenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(3-methylphenyl)sulfanylpropan-2-ol (CID 66086593) is 1-(4-bromo-2-fluorophenyl)-3-(3-methylphenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-(3-methylphenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-(3-methylphenyl)sulfanylpropan-2-ol is Cc1cccc(SCC(O)Cc2ccc(Br)cc2F)c1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-(3-methylphenyl)sulfanylpropan-2-ol?
The InChIKey is DQVVDMRVQHJODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFOS/c1-11-3-2-4-15(7-11)20-10-14(19)8-12-5-6-13(17)9-16(12)18/h2-7,9,14,19H,8,10H2,1H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-(3-methylphenyl)sulfanylpropan-2-ol?
1-(4-bromo-2-fluorophenyl)-3-(3-methylphenyl)sulfanylpropan-2-ol has a molecular weight of 355.27 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-(3-methylphenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 66086593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).