3-[4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol

C15H14N2OS — CID 55053995

IUPAC3-[4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
SMILESCc1ccnc(SCc2ccc(C#CCO)cc2)n1
InChIInChI=1S/C15H14N2OS/c1-12-8-9-16-15(17-12)19-11-14-6-4-13(5-7-14)3-2-10-18/h4-9,18H,10-11H2,1H3
InChIKeyXBBNXUOUJADANI-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.42
Rot. Bonds3

About 3-[4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol

3-[4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol (PubChem CID 55053995) has the molecular formula C15H14N2OS and a molecular weight of 270.36 g/mol. Its IUPAC name is 3-[4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
PubChem CID55053995
Molecular FormulaC15H14N2OS
Molecular Weight270.36 g/mol
Exact Mass270.08
IUPAC Name3-[4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
SMILESCc1ccnc(SCc2ccc(C#CCO)cc2)n1
InChIInChI=1S/C15H14N2OS/c1-12-8-9-16-15(17-12)19-11-14-6-4-13(5-7-14)3-2-10-18/h4-9,18H,10-11H2,1H3
InChIKeyXBBNXUOUJADANI-UHFFFAOYSA-N
XLogP2.42
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol (CID 55053995) is 3-[4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol is Cc1ccnc(SCc2ccc(C#CCO)cc2)n1.
What is the InChIKey of 3-[4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The InChIKey is XBBNXUOUJADANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS/c1-12-8-9-16-15(17-12)19-11-14-6-4-13(5-7-14)3-2-10-18/h4-9,18H,10-11H2,1H3.
What are the key properties of 3-[4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
3-[4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol has a molecular weight of 270.36 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 55053995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).