2-(5-iodopyrimidin-2-yl)sulfanyl-2-methylpropan-1-ol

C8H11IN2OS — CID 131176128

IUPAC2-(5-iodopyrimidin-2-yl)sulfanyl-2-methylpropan-1-ol
SMILESCC(C)(CO)Sc1ncc(I)cn1
InChIInChI=1S/C8H11IN2OS/c1-8(2,5-12)13-7-10-3-6(9)4-11-7/h3-4,12H,5H2,1-2H3
InChIKeyQJRUIKDUGSVHHS-UHFFFAOYSA-N
MW310.16 g/mol
LogP1.94
Rot. Bonds3

About 2-(5-iodopyrimidin-2-yl)sulfanyl-2-methylpropan-1-ol

2-(5-iodopyrimidin-2-yl)sulfanyl-2-methylpropan-1-ol (PubChem CID 131176128) has the molecular formula C8H11IN2OS and a molecular weight of 310.16 g/mol. Its IUPAC name is 2-(5-iodopyrimidin-2-yl)sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-(5-iodopyrimidin-2-yl)sulfanyl-2-methylpropan-1-ol
PubChem CID131176128
Molecular FormulaC8H11IN2OS
Molecular Weight310.16 g/mol
Exact Mass309.96
IUPAC Name2-(5-iodopyrimidin-2-yl)sulfanyl-2-methylpropan-1-ol
SMILESCC(C)(CO)Sc1ncc(I)cn1
InChIInChI=1S/C8H11IN2OS/c1-8(2,5-12)13-7-10-3-6(9)4-11-7/h3-4,12H,5H2,1-2H3
InChIKeyQJRUIKDUGSVHHS-UHFFFAOYSA-N
XLogP1.94
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-iodopyrimidin-2-yl)sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 2-(5-iodopyrimidin-2-yl)sulfanyl-2-methylpropan-1-ol (CID 131176128) is 2-(5-iodopyrimidin-2-yl)sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 2-(5-iodopyrimidin-2-yl)sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 2-(5-iodopyrimidin-2-yl)sulfanyl-2-methylpropan-1-ol is CC(C)(CO)Sc1ncc(I)cn1.
What is the InChIKey of 2-(5-iodopyrimidin-2-yl)sulfanyl-2-methylpropan-1-ol?
The InChIKey is QJRUIKDUGSVHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2OS/c1-8(2,5-12)13-7-10-3-6(9)4-11-7/h3-4,12H,5H2,1-2H3.
What are the key properties of 2-(5-iodopyrimidin-2-yl)sulfanyl-2-methylpropan-1-ol?
2-(5-iodopyrimidin-2-yl)sulfanyl-2-methylpropan-1-ol has a molecular weight of 310.16 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-iodopyrimidin-2-yl)sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 131176128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).