3-[(1-cyclohexylpyrazol-3-yl)methyl]-5,5-dimethylthian-3-ol

C17H28N2OS — CID 79954321

IUPAC3-[(1-cyclohexylpyrazol-3-yl)methyl]-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(Cc2ccn(C3CCCCC3)n2)C1
InChIInChI=1S/C17H28N2OS/c1-16(2)11-17(20,13-21-12-16)10-14-8-9-19(18-14)15-6-4-3-5-7-15/h8-9,15,20H,3-7,10-13H2,1-2H3
InChIKeyQPSPOFGHQQPDKN-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.83
Rot. Bonds3

About 3-[(1-cyclohexylpyrazol-3-yl)methyl]-5,5-dimethylthian-3-ol

3-[(1-cyclohexylpyrazol-3-yl)methyl]-5,5-dimethylthian-3-ol (PubChem CID 79954321) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 3-[(1-cyclohexylpyrazol-3-yl)methyl]-5,5-dimethylthian-3-ol.

Molecular Properties

Compound Name3-[(1-cyclohexylpyrazol-3-yl)methyl]-5,5-dimethylthian-3-ol
PubChem CID79954321
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name3-[(1-cyclohexylpyrazol-3-yl)methyl]-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(Cc2ccn(C3CCCCC3)n2)C1
InChIInChI=1S/C17H28N2OS/c1-16(2)11-17(20,13-21-12-16)10-14-8-9-19(18-14)15-6-4-3-5-7-15/h8-9,15,20H,3-7,10-13H2,1-2H3
InChIKeyQPSPOFGHQQPDKN-UHFFFAOYSA-N
XLogP3.83
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-cyclopentylpyrazol-3-yl)methyl]-2,2-dimethylcyclopentan-1-ol
CID 79863268
1-[(1-cyclopentylpyrazol-3-yl)methyl]-2,2-dimethylcyclohexan-1-ol
CID 79852504
1-[(1-cyclopentylpyrazol-3-yl)methyl]-3-propan-2-ylcyclohexan-1-ol
CID 107450001
[1-[(1-cyclohexylpyrazol-3-yl)methyl]cyclopropyl]methanol
CID 66024341
1-[1-[(1-cyclohexylpyrazol-3-yl)methyl]cyclopropyl]ethanone
CID 106797108
1-[(1-cyclopentylpyrazol-3-yl)methyl]-4-methylpiperidin-4-ol
CID 81002641
1-cyclohexyl-3-ethylpyrazole
CID 66014335
3-[[1-(chloromethyl)cyclobutyl]methyl]-1-cyclohexylpyrazole
CID 66035324
1-[(1-cyclohexylpyrazol-3-yl)methyl]cyclopropane-1-carboxylic acid
CID 66026844
3-(2-chloroethyl)-1-cyclohexylpyrazole
CID 130480552
N-[(1-cyclohexylpyrazol-3-yl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 114546024
N-[(1-cyclohexylpyrazol-3-yl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79359218

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclohexylpyrazol-3-yl)methyl]-5,5-dimethylthian-3-ol?
The IUPAC name of 3-[(1-cyclohexylpyrazol-3-yl)methyl]-5,5-dimethylthian-3-ol (CID 79954321) is 3-[(1-cyclohexylpyrazol-3-yl)methyl]-5,5-dimethylthian-3-ol.
What is the SMILES notation for 3-[(1-cyclohexylpyrazol-3-yl)methyl]-5,5-dimethylthian-3-ol?
The canonical SMILES for 3-[(1-cyclohexylpyrazol-3-yl)methyl]-5,5-dimethylthian-3-ol is CC1(C)CSCC(O)(Cc2ccn(C3CCCCC3)n2)C1.
What is the InChIKey of 3-[(1-cyclohexylpyrazol-3-yl)methyl]-5,5-dimethylthian-3-ol?
The InChIKey is QPSPOFGHQQPDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-16(2)11-17(20,13-21-12-16)10-14-8-9-19(18-14)15-6-4-3-5-7-15/h8-9,15,20H,3-7,10-13H2,1-2H3.
What are the key properties of 3-[(1-cyclohexylpyrazol-3-yl)methyl]-5,5-dimethylthian-3-ol?
3-[(1-cyclohexylpyrazol-3-yl)methyl]-5,5-dimethylthian-3-ol has a molecular weight of 308.49 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclohexylpyrazol-3-yl)methyl]-5,5-dimethylthian-3-ol is sourced from PubChem (CID 79954321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).