3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]pentan-3-ol

C11H18N2OS — CID 115919561

IUPAC3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]pentan-3-ol
SMILESCCC(O)(CC)CSc1ncc(C)cn1
InChIInChI=1S/C11H18N2OS/c1-4-11(14,5-2)8-15-10-12-6-9(3)7-13-10/h6-7,14H,4-5,8H2,1-3H3
InChIKeyISTANBLVAGXVPY-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.43
Rot. Bonds5

About 3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]pentan-3-ol

3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]pentan-3-ol (PubChem CID 115919561) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]pentan-3-ol
PubChem CID115919561
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]pentan-3-ol
SMILESCCC(O)(CC)CSc1ncc(C)cn1
InChIInChI=1S/C11H18N2OS/c1-4-11(14,5-2)8-15-10-12-6-9(3)7-13-10/h6-7,14H,4-5,8H2,1-3H3
InChIKeyISTANBLVAGXVPY-UHFFFAOYSA-N
XLogP2.43
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]pentan-3-ol?
The IUPAC name of 3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]pentan-3-ol (CID 115919561) is 3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]pentan-3-ol.
What is the SMILES notation for 3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]pentan-3-ol?
The canonical SMILES for 3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]pentan-3-ol is CCC(O)(CC)CSc1ncc(C)cn1.
What is the InChIKey of 3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]pentan-3-ol?
The InChIKey is ISTANBLVAGXVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-4-11(14,5-2)8-15-10-12-6-9(3)7-13-10/h6-7,14H,4-5,8H2,1-3H3.
What are the key properties of 3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]pentan-3-ol?
3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]pentan-3-ol has a molecular weight of 226.34 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]pentan-3-ol is sourced from PubChem (CID 115919561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).