5-[(2-methyl-1,3-dithian-2-yl)methyl]-1H-pyrazole;hydrochloride

C9H15ClN2S2 — CID 134122075

IUPAC5-[(2-methyl-1,3-dithian-2-yl)methyl]-1H-pyrazole;hydrochloride
SMILESCC1(Cc2ccn[nH]2)SCCCS1.Cl
InChIInChI=1S/C9H14N2S2.ClH/c1-9(12-5-2-6-13-9)7-8-3-4-10-11-8;/h3-4H,2,5-7H2,1H3,(H,10,11);1H
InChIKeyBKKNWYRCXMYURH-UHFFFAOYSA-N
MW250.82 g/mol
LogP2.96
Rot. Bonds2

About 5-[(2-methyl-1,3-dithian-2-yl)methyl]-1H-pyrazole;hydrochloride

5-[(2-methyl-1,3-dithian-2-yl)methyl]-1H-pyrazole;hydrochloride (PubChem CID 134122075) has the molecular formula C9H15ClN2S2 and a molecular weight of 250.82 g/mol. Its IUPAC name is 5-[(2-methyl-1,3-dithian-2-yl)methyl]-1H-pyrazole;hydrochloride.

Molecular Properties

Compound Name5-[(2-methyl-1,3-dithian-2-yl)methyl]-1H-pyrazole;hydrochloride
PubChem CID134122075
Molecular FormulaC9H15ClN2S2
Molecular Weight250.82 g/mol
Exact Mass250.04
IUPAC Name5-[(2-methyl-1,3-dithian-2-yl)methyl]-1H-pyrazole;hydrochloride
SMILESCC1(Cc2ccn[nH]2)SCCCS1.Cl
InChIInChI=1S/C9H14N2S2.ClH/c1-9(12-5-2-6-13-9)7-8-3-4-10-11-8;/h3-4H,2,5-7H2,1H3,(H,10,11);1H
InChIKeyBKKNWYRCXMYURH-UHFFFAOYSA-N
XLogP2.96
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.82
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-1,3-dithian-2-yl)methyl]-1H-pyrazole;hydrochloride?
The IUPAC name of 5-[(2-methyl-1,3-dithian-2-yl)methyl]-1H-pyrazole;hydrochloride (CID 134122075) is 5-[(2-methyl-1,3-dithian-2-yl)methyl]-1H-pyrazole;hydrochloride.
What is the SMILES notation for 5-[(2-methyl-1,3-dithian-2-yl)methyl]-1H-pyrazole;hydrochloride?
The canonical SMILES for 5-[(2-methyl-1,3-dithian-2-yl)methyl]-1H-pyrazole;hydrochloride is CC1(Cc2ccn[nH]2)SCCCS1.Cl.
What is the InChIKey of 5-[(2-methyl-1,3-dithian-2-yl)methyl]-1H-pyrazole;hydrochloride?
The InChIKey is BKKNWYRCXMYURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S2.ClH/c1-9(12-5-2-6-13-9)7-8-3-4-10-11-8;/h3-4H,2,5-7H2,1H3,(H,10,11);1H.
What are the key properties of 5-[(2-methyl-1,3-dithian-2-yl)methyl]-1H-pyrazole;hydrochloride?
5-[(2-methyl-1,3-dithian-2-yl)methyl]-1H-pyrazole;hydrochloride has a molecular weight of 250.82 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-1,3-dithian-2-yl)methyl]-1H-pyrazole;hydrochloride is sourced from PubChem (CID 134122075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).