(1R)-2-(5-bromopyrimidin-2-yl)sulfanyl-1-phenylethanol

C12H11BrN2OS — CID 95186832

IUPAC(1R)-2-(5-bromopyrimidin-2-yl)sulfanyl-1-phenylethanol
SMILESO[C@@H](CSc1ncc(Br)cn1)c1ccccc1
InChIInChI=1S/C12H11BrN2OS/c13-10-6-14-12(15-7-10)17-8-11(16)9-4-2-1-3-5-9/h1-7,11,16H,8H2/t11-/m0/s1
InChIKeyFEQAQWYQZZVCBA-NSHDSACASA-N
MW311.20 g/mol
LogP3.06
Rot. Bonds4

About (1R)-2-(5-bromopyrimidin-2-yl)sulfanyl-1-phenylethanol

(1R)-2-(5-bromopyrimidin-2-yl)sulfanyl-1-phenylethanol (PubChem CID 95186832) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is (1R)-2-(5-bromopyrimidin-2-yl)sulfanyl-1-phenylethanol.

Molecular Properties

Compound Name(1R)-2-(5-bromopyrimidin-2-yl)sulfanyl-1-phenylethanol
PubChem CID95186832
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name(1R)-2-(5-bromopyrimidin-2-yl)sulfanyl-1-phenylethanol
SMILESO[C@@H](CSc1ncc(Br)cn1)c1ccccc1
InChIInChI=1S/C12H11BrN2OS/c13-10-6-14-12(15-7-10)17-8-11(16)9-4-2-1-3-5-9/h1-7,11,16H,8H2/t11-/m0/s1
InChIKeyFEQAQWYQZZVCBA-NSHDSACASA-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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Related Compounds

3-(5-bromopyrimidin-2-yl)sulfanylpropane-1,2-diol
CID 71862898
3-(5-bromopyrimidin-2-yl)sulfanylpropanoic acid
CID 63873190
2-(3-aminopyrazin-2-yl)sulfanyl-1-phenylethanol
CID 106678826
(2S)-2-bromo-2-deuterio-1-phenylethanol
CID 71507175
2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanol
CID 122222813
(5-bromo-2-pyridinyl)-phenylmethanol
CID 10587663
2-(4-aminophenyl)sulfanyl-1-phenylethanol
CID 51062435
5-bromo-2-(2-bromo-2-phenylethyl)pyrimidine
CID 63873636
2-[2-(3-bromophenyl)-2-hydroxyethyl]sulfanylphenol
CID 141495071
(2S)-2-[(5-bromopyrimidin-2-yl)amino]-2-phenylethanol
CID 95179696
(1S)-2-[[6-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1-phenylethanol
CID 15441991
5-bromo-2-(2-chloroethylsulfanyl)pyrimidine
CID 63872278

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(5-bromopyrimidin-2-yl)sulfanyl-1-phenylethanol?
The IUPAC name of (1R)-2-(5-bromopyrimidin-2-yl)sulfanyl-1-phenylethanol (CID 95186832) is (1R)-2-(5-bromopyrimidin-2-yl)sulfanyl-1-phenylethanol.
What is the SMILES notation for (1R)-2-(5-bromopyrimidin-2-yl)sulfanyl-1-phenylethanol?
The canonical SMILES for (1R)-2-(5-bromopyrimidin-2-yl)sulfanyl-1-phenylethanol is O[C@@H](CSc1ncc(Br)cn1)c1ccccc1.
What is the InChIKey of (1R)-2-(5-bromopyrimidin-2-yl)sulfanyl-1-phenylethanol?
The InChIKey is FEQAQWYQZZVCBA-NSHDSACASA-N. The full InChI is InChI=1S/C12H11BrN2OS/c13-10-6-14-12(15-7-10)17-8-11(16)9-4-2-1-3-5-9/h1-7,11,16H,8H2/t11-/m0/s1.
What are the key properties of (1R)-2-(5-bromopyrimidin-2-yl)sulfanyl-1-phenylethanol?
(1R)-2-(5-bromopyrimidin-2-yl)sulfanyl-1-phenylethanol 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 (1R)-2-(5-bromopyrimidin-2-yl)sulfanyl-1-phenylethanol is sourced from PubChem (CID 95186832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).