2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanol

C12H11BrN2OS — CID 66054291

IUPAC2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanol
SMILESOC(CSc1ccc(Br)cc1)c1cnccn1
InChIInChI=1S/C12H11BrN2OS/c13-9-1-3-10(4-2-9)17-8-12(16)11-7-14-5-6-15-11/h1-7,12,16H,8H2
InChIKeyCJWGKPOJTXKVDC-UHFFFAOYSA-N
MW311.20 g/mol
LogP3.06
Rot. Bonds4

About 2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanol

2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanol (PubChem CID 66054291) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanol.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanol
PubChem CID66054291
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanol
SMILESOC(CSc1ccc(Br)cc1)c1cnccn1
InChIInChI=1S/C12H11BrN2OS/c13-9-1-3-10(4-2-9)17-8-12(16)11-7-14-5-6-15-11/h1-7,12,16H,8H2
InChIKeyCJWGKPOJTXKVDC-UHFFFAOYSA-N
XLogP3.06
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanol?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanol (CID 66054291) is 2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanol.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanol?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanol is OC(CSc1ccc(Br)cc1)c1cnccn1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanol?
The InChIKey is CJWGKPOJTXKVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2OS/c13-9-1-3-10(4-2-9)17-8-12(16)11-7-14-5-6-15-11/h1-7,12,16H,8H2.
What are the key properties of 2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanol?
2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanol has a molecular weight of 311.20 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanol is sourced from PubChem (CID 66054291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).