3-(5-bromopyrimidin-2-yl)sulfanylbutan-1-ol

C8H11BrN2OS — CID 66136090

IUPAC3-(5-bromopyrimidin-2-yl)sulfanylbutan-1-ol
SMILESCC(CCO)Sc1ncc(Br)cn1
InChIInChI=1S/C8H11BrN2OS/c1-6(2-3-12)13-8-10-4-7(9)5-11-8/h4-6,12H,2-3H2,1H3
InChIKeyVUFGMHUDUJLOGF-UHFFFAOYSA-N
MW263.16 g/mol
LogP2.10
Rot. Bonds4

About 3-(5-bromopyrimidin-2-yl)sulfanylbutan-1-ol

3-(5-bromopyrimidin-2-yl)sulfanylbutan-1-ol (PubChem CID 66136090) has the molecular formula C8H11BrN2OS and a molecular weight of 263.16 g/mol. Its IUPAC name is 3-(5-bromopyrimidin-2-yl)sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(5-bromopyrimidin-2-yl)sulfanylbutan-1-ol
PubChem CID66136090
Molecular FormulaC8H11BrN2OS
Molecular Weight263.16 g/mol
Exact Mass261.98
IUPAC Name3-(5-bromopyrimidin-2-yl)sulfanylbutan-1-ol
SMILESCC(CCO)Sc1ncc(Br)cn1
InChIInChI=1S/C8H11BrN2OS/c1-6(2-3-12)13-8-10-4-7(9)5-11-8/h4-6,12H,2-3H2,1H3
InChIKeyVUFGMHUDUJLOGF-UHFFFAOYSA-N
XLogP2.10
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromopyrimidin-2-yl)sulfanylbutan-1-ol?
The IUPAC name of 3-(5-bromopyrimidin-2-yl)sulfanylbutan-1-ol (CID 66136090) is 3-(5-bromopyrimidin-2-yl)sulfanylbutan-1-ol.
What is the SMILES notation for 3-(5-bromopyrimidin-2-yl)sulfanylbutan-1-ol?
The canonical SMILES for 3-(5-bromopyrimidin-2-yl)sulfanylbutan-1-ol is CC(CCO)Sc1ncc(Br)cn1.
What is the InChIKey of 3-(5-bromopyrimidin-2-yl)sulfanylbutan-1-ol?
The InChIKey is VUFGMHUDUJLOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2OS/c1-6(2-3-12)13-8-10-4-7(9)5-11-8/h4-6,12H,2-3H2,1H3.
What are the key properties of 3-(5-bromopyrimidin-2-yl)sulfanylbutan-1-ol?
3-(5-bromopyrimidin-2-yl)sulfanylbutan-1-ol has a molecular weight of 263.16 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromopyrimidin-2-yl)sulfanylbutan-1-ol is sourced from PubChem (CID 66136090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).