(1S)-1-[3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanol

C15H17BrN2OS — CID 65041045

IUPAC(1S)-1-[3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanol
SMILESCc1nc(Sc2ccc([C@H](C)O)cc2Br)nc(C)c1C
InChIInChI=1S/C15H17BrN2OS/c1-8-9(2)17-15(18-10(8)3)20-14-6-5-12(11(4)19)7-13(14)16/h5-7,11,19H,1-4H3/t11-/m0/s1
InChIKeyRVQOQNXOPCQEIO-NSHDSACASA-N
MW353.29 g/mol
LogP4.37
Rot. Bonds3

About (1S)-1-[3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanol

(1S)-1-[3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanol (PubChem CID 65041045) has the molecular formula C15H17BrN2OS and a molecular weight of 353.29 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanol
PubChem CID65041045
Molecular FormulaC15H17BrN2OS
Molecular Weight353.29 g/mol
Exact Mass352.02
IUPAC Name(1S)-1-[3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanol
SMILESCc1nc(Sc2ccc([C@H](C)O)cc2Br)nc(C)c1C
InChIInChI=1S/C15H17BrN2OS/c1-8-9(2)17-15(18-10(8)3)20-14-6-5-12(11(4)19)7-13(14)16/h5-7,11,19H,1-4H3/t11-/m0/s1
InChIKeyRVQOQNXOPCQEIO-NSHDSACASA-N
XLogP4.37
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanol?
The IUPAC name of (1S)-1-[3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanol (CID 65041045) is (1S)-1-[3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanol?
The canonical SMILES for (1S)-1-[3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanol is Cc1nc(Sc2ccc([C@H](C)O)cc2Br)nc(C)c1C.
What is the InChIKey of (1S)-1-[3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanol?
The InChIKey is RVQOQNXOPCQEIO-NSHDSACASA-N. The full InChI is InChI=1S/C15H17BrN2OS/c1-8-9(2)17-15(18-10(8)3)20-14-6-5-12(11(4)19)7-13(14)16/h5-7,11,19H,1-4H3/t11-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanol?
(1S)-1-[3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanol has a molecular weight of 353.29 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanol is sourced from PubChem (CID 65041045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).