5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazole

C12H12N2S — CID 116869078

IUPAC5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazole
SMILESc1cc(-c2ccc3c(c2)CCCS3)[nH]n1
InChIInChI=1S/C12H12N2S/c1-2-10-8-9(11-5-6-13-14-11)3-4-12(10)15-7-1/h3-6,8H,1-2,7H2,(H,13,14)
InChIKeyFTBUBFYXKNSSTE-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.12
Rot. Bonds1

About 5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazole

5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazole (PubChem CID 116869078) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazole.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazole
PubChem CID116869078
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazole
SMILESc1cc(-c2ccc3c(c2)CCCS3)[nH]n1
InChIInChI=1S/C12H12N2S/c1-2-10-8-9(11-5-6-13-14-11)3-4-12(10)15-7-1/h3-6,8H,1-2,7H2,(H,13,14)
InChIKeyFTBUBFYXKNSSTE-UHFFFAOYSA-N
XLogP3.12
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-imidazole-2-carbonitrile
CID 116879933
5-(3,4-dihydro-2H-thiochromen-7-yl)-1H-pyrazol-3-amine
CID 117334794
[4-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazol-5-yl]methanamine
CID 84606128
4-(3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-2-amine
CID 116832451
6-(3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-4-carbaldehyde
CID 116857789
2-bromo-4-(3,4-dihydro-2H-thiochromen-6-yl)-6-methylpyrimidine
CID 116897312
6-(bromomethyl)-3,4-dihydro-2H-thiochromene
CID 116932395
2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-trimethylsilane
CID 150445494
2,3,4,5-tetrahydro-1-benzothiepin-7-ol
CID 19261834
3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propane-1-thiol
CID 115224925
3,4-dihydro-2H-thiochromene
CID 66971118
5-(3,4-dimethylphenyl)-1H-pyrazole
CID 61395014

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazole?
The IUPAC name of 5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazole (CID 116869078) is 5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazole.
What is the SMILES notation for 5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazole?
The canonical SMILES for 5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazole is c1cc(-c2ccc3c(c2)CCCS3)[nH]n1.
What is the InChIKey of 5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazole?
The InChIKey is FTBUBFYXKNSSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-2-10-8-9(11-5-6-13-14-11)3-4-12(10)15-7-1/h3-6,8H,1-2,7H2,(H,13,14).
What are the key properties of 5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazole?
5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazole has a molecular weight of 216.31 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazole is sourced from PubChem (CID 116869078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).