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

C13H12N2OS2 — CID 62269824

IUPAC3-[2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCc1ccnc(SCc2sccc2C#CCO)n1
InChIInChI=1S/C13H12N2OS2/c1-10-4-6-14-13(15-10)18-9-12-11(3-2-7-16)5-8-17-12/h4-6,8,16H,7,9H2,1H3
InChIKeyWJLHSVINESDDKP-UHFFFAOYSA-N
MW276.39 g/mol
LogP2.48
Rot. Bonds3

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

3-[2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 62269824) has the molecular formula C13H12N2OS2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 3-[2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID62269824
Molecular FormulaC13H12N2OS2
Molecular Weight276.39 g/mol
Exact Mass276.04
IUPAC Name3-[2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCc1ccnc(SCc2sccc2C#CCO)n1
InChIInChI=1S/C13H12N2OS2/c1-10-4-6-14-13(15-10)18-9-12-11(3-2-7-16)5-8-17-12/h4-6,8,16H,7,9H2,1H3
InChIKeyWJLHSVINESDDKP-UHFFFAOYSA-N
XLogP2.48
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 55053995
3-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol
CID 62874931
3-[2-(pyrimidin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 54974621
4-methyl-2-[[2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine
CID 1046861
2-chloro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80607282
2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methylpyrimidine
CID 62267692
4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-amine
CID 62268712
2-amino-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide
CID 62269830
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 60722997
4-methyl-2-[5-(4-methylpyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine
CID 166190130
(2S)-1-(4-methylpyrimidin-2-yl)sulfanylpropan-2-amine
CID 104889205
4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide
CID 63580507

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol (CID 62269824) is 3-[2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol is Cc1ccnc(SCc2sccc2C#CCO)n1.
What is the InChIKey of 3-[2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is WJLHSVINESDDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS2/c1-10-4-6-14-13(15-10)18-9-12-11(3-2-7-16)5-8-17-12/h4-6,8,16H,7,9H2,1H3.
What are the key properties of 3-[2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 276.39 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 62269824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).