3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanylbutan-2-ol

C11H15ClN2OS — CID 103880271

IUPAC3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1cc(Cl)nc(C2CC2)n1
InChIInChI=1S/C11H15ClN2OS/c1-6(15)7(2)16-10-5-9(12)13-11(14-10)8-3-4-8/h5-8,15H,3-4H2,1-2H3
InChIKeyLFJGSQUUXLLAHD-UHFFFAOYSA-N
MW258.77 g/mol
LogP2.87
Rot. Bonds4

About 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanylbutan-2-ol

3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanylbutan-2-ol (PubChem CID 103880271) has the molecular formula C11H15ClN2OS and a molecular weight of 258.77 g/mol. Its IUPAC name is 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanylbutan-2-ol
PubChem CID103880271
Molecular FormulaC11H15ClN2OS
Molecular Weight258.77 g/mol
Exact Mass258.06
IUPAC Name3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1cc(Cl)nc(C2CC2)n1
InChIInChI=1S/C11H15ClN2OS/c1-6(15)7(2)16-10-5-9(12)13-11(14-10)8-3-4-8/h5-8,15H,3-4H2,1-2H3
InChIKeyLFJGSQUUXLLAHD-UHFFFAOYSA-N
XLogP2.87
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanylbutan-2-ol?
The IUPAC name of 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanylbutan-2-ol (CID 103880271) is 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanylbutan-2-ol.
What is the SMILES notation for 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanylbutan-2-ol?
The canonical SMILES for 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanylbutan-2-ol is CC(O)C(C)Sc1cc(Cl)nc(C2CC2)n1.
What is the InChIKey of 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanylbutan-2-ol?
The InChIKey is LFJGSQUUXLLAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2OS/c1-6(15)7(2)16-10-5-9(12)13-11(14-10)8-3-4-8/h5-8,15H,3-4H2,1-2H3.
What are the key properties of 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanylbutan-2-ol?
3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanylbutan-2-ol has a molecular weight of 258.77 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanylbutan-2-ol is sourced from PubChem (CID 103880271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).