3-(4-chloro-1-methylpyrazol-5-yl)-2-methylthian-3-ol

C10H15ClN2OS — CID 114636867

IUPAC3-(4-chloro-1-methylpyrazol-5-yl)-2-methylthian-3-ol
SMILESCC1SCCCC1(O)c1c(Cl)cnn1C
InChIInChI=1S/C10H15ClN2OS/c1-7-10(14,4-3-5-15-7)9-8(11)6-12-13(9)2/h6-7,14H,3-5H2,1-2H3
InChIKeyNJEQFVYZIHQDNU-UHFFFAOYSA-N
MW246.76 g/mol
LogP2.18
Rot. Bonds1

About 3-(4-chloro-1-methylpyrazol-5-yl)-2-methylthian-3-ol

3-(4-chloro-1-methylpyrazol-5-yl)-2-methylthian-3-ol (PubChem CID 114636867) has the molecular formula C10H15ClN2OS and a molecular weight of 246.76 g/mol. Its IUPAC name is 3-(4-chloro-1-methylpyrazol-5-yl)-2-methylthian-3-ol.

Molecular Properties

Compound Name3-(4-chloro-1-methylpyrazol-5-yl)-2-methylthian-3-ol
PubChem CID114636867
Molecular FormulaC10H15ClN2OS
Molecular Weight246.76 g/mol
Exact Mass246.06
IUPAC Name3-(4-chloro-1-methylpyrazol-5-yl)-2-methylthian-3-ol
SMILESCC1SCCCC1(O)c1c(Cl)cnn1C
InChIInChI=1S/C10H15ClN2OS/c1-7-10(14,4-3-5-15-7)9-8(11)6-12-13(9)2/h6-7,14H,3-5H2,1-2H3
InChIKeyNJEQFVYZIHQDNU-UHFFFAOYSA-N
XLogP2.18
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.76
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(2-methylpyrazol-3-yl)thian-3-ol
CID 79951361
1-(4-chloro-1-methylpyrazol-5-yl)-2-phenylcyclohexan-1-ol
CID 114633240
1-(4-chloro-1-methylpyrazol-5-yl)-4-methylcycloheptan-1-ol
CID 114636259
4-(4-chloro-1-methylpyrazol-5-yl)-2-methyloxan-4-ol
CID 114635799
1-(4-chloro-1-methylpyrazol-5-yl)-4-propan-2-ylcyclohexan-1-ol
CID 114633841
1-(4-chloro-1-propylpyrazol-5-yl)-2-methylcyclopentan-1-ol
CID 114636173
2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)thiolan-3-ol
CID 130834253
1-(4-chloro-1-methylpyrazol-5-yl)-3-(trifluoromethyl)cyclohexan-1-ol
CID 114636111
(4-chloro-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone
CID 114641810
1-[(4-chloro-1-methylpyrazol-5-yl)-hydroxymethyl]-4-methylcyclohexan-1-ol
CID 103452342
4-chloro-5-(3-chloro-1-methylcyclopentyl)-1-methylpyrazole
CID 114665719
(4-chloro-1-methylpyrazol-5-yl)-(2-methylcyclopentyl)methanol
CID 107192965

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-methylpyrazol-5-yl)-2-methylthian-3-ol?
The IUPAC name of 3-(4-chloro-1-methylpyrazol-5-yl)-2-methylthian-3-ol (CID 114636867) is 3-(4-chloro-1-methylpyrazol-5-yl)-2-methylthian-3-ol.
What is the SMILES notation for 3-(4-chloro-1-methylpyrazol-5-yl)-2-methylthian-3-ol?
The canonical SMILES for 3-(4-chloro-1-methylpyrazol-5-yl)-2-methylthian-3-ol is CC1SCCCC1(O)c1c(Cl)cnn1C.
What is the InChIKey of 3-(4-chloro-1-methylpyrazol-5-yl)-2-methylthian-3-ol?
The InChIKey is NJEQFVYZIHQDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2OS/c1-7-10(14,4-3-5-15-7)9-8(11)6-12-13(9)2/h6-7,14H,3-5H2,1-2H3.
What are the key properties of 3-(4-chloro-1-methylpyrazol-5-yl)-2-methylthian-3-ol?
3-(4-chloro-1-methylpyrazol-5-yl)-2-methylthian-3-ol has a molecular weight of 246.76 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-methylpyrazol-5-yl)-2-methylthian-3-ol is sourced from PubChem (CID 114636867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).