1-(2-bromophenyl)sulfanyl-3-(1,3-thiazol-5-yl)propan-2-ol

C12H12BrNOS2 — CID 112642586

IUPAC1-(2-bromophenyl)sulfanyl-3-(1,3-thiazol-5-yl)propan-2-ol
SMILESOC(CSc1ccccc1Br)Cc1cncs1
InChIInChI=1S/C12H12BrNOS2/c13-11-3-1-2-4-12(11)16-7-9(15)5-10-6-14-8-17-10/h1-4,6,8-9,15H,5,7H2
InChIKeyBGNIUQCTOIERRZ-UHFFFAOYSA-N
MW330.27 g/mol
LogP3.60
Rot. Bonds5

About 1-(2-bromophenyl)sulfanyl-3-(1,3-thiazol-5-yl)propan-2-ol

1-(2-bromophenyl)sulfanyl-3-(1,3-thiazol-5-yl)propan-2-ol (PubChem CID 112642586) has the molecular formula C12H12BrNOS2 and a molecular weight of 330.27 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfanyl-3-(1,3-thiazol-5-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfanyl-3-(1,3-thiazol-5-yl)propan-2-ol
PubChem CID112642586
Molecular FormulaC12H12BrNOS2
Molecular Weight330.27 g/mol
Exact Mass328.95
IUPAC Name1-(2-bromophenyl)sulfanyl-3-(1,3-thiazol-5-yl)propan-2-ol
SMILESOC(CSc1ccccc1Br)Cc1cncs1
InChIInChI=1S/C12H12BrNOS2/c13-11-3-1-2-4-12(11)16-7-9(15)5-10-6-14-8-17-10/h1-4,6,8-9,15H,5,7H2
InChIKeyBGNIUQCTOIERRZ-UHFFFAOYSA-N
XLogP3.60
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfanyl-3-(1,3-thiazol-5-yl)propan-2-ol?
The IUPAC name of 1-(2-bromophenyl)sulfanyl-3-(1,3-thiazol-5-yl)propan-2-ol (CID 112642586) is 1-(2-bromophenyl)sulfanyl-3-(1,3-thiazol-5-yl)propan-2-ol.
What is the SMILES notation for 1-(2-bromophenyl)sulfanyl-3-(1,3-thiazol-5-yl)propan-2-ol?
The canonical SMILES for 1-(2-bromophenyl)sulfanyl-3-(1,3-thiazol-5-yl)propan-2-ol is OC(CSc1ccccc1Br)Cc1cncs1.
What is the InChIKey of 1-(2-bromophenyl)sulfanyl-3-(1,3-thiazol-5-yl)propan-2-ol?
The InChIKey is BGNIUQCTOIERRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNOS2/c13-11-3-1-2-4-12(11)16-7-9(15)5-10-6-14-8-17-10/h1-4,6,8-9,15H,5,7H2.
What are the key properties of 1-(2-bromophenyl)sulfanyl-3-(1,3-thiazol-5-yl)propan-2-ol?
1-(2-bromophenyl)sulfanyl-3-(1,3-thiazol-5-yl)propan-2-ol has a molecular weight of 330.27 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfanyl-3-(1,3-thiazol-5-yl)propan-2-ol is sourced from PubChem (CID 112642586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).