(4-chloro-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol

C11H17ClN2OS2 — CID 114645209

IUPAC(4-chloro-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol
SMILESCCC1SCCSC1C(O)c1c(Cl)cnn1C
InChIInChI=1S/C11H17ClN2OS2/c1-3-8-11(17-5-4-16-8)10(15)9-7(12)6-13-14(9)2/h6,8,10-11,15H,3-5H2,1-2H3
InChIKeyAEKSNEMQEWWJDI-UHFFFAOYSA-N
MW292.86 g/mol
LogP2.73
Rot. Bonds3

About (4-chloro-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol

(4-chloro-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol (PubChem CID 114645209) has the molecular formula C11H17ClN2OS2 and a molecular weight of 292.86 g/mol. Its IUPAC name is (4-chloro-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol.

Molecular Properties

Compound Name(4-chloro-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol
PubChem CID114645209
Molecular FormulaC11H17ClN2OS2
Molecular Weight292.86 g/mol
Exact Mass292.05
IUPAC Name(4-chloro-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol
SMILESCCC1SCCSC1C(O)c1c(Cl)cnn1C
InChIInChI=1S/C11H17ClN2OS2/c1-3-8-11(17-5-4-16-8)10(15)9-7(12)6-13-14(9)2/h6,8,10-11,15H,3-5H2,1-2H3
InChIKeyAEKSNEMQEWWJDI-UHFFFAOYSA-N
XLogP2.73
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.86
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chloro-1-ethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol
CID 114645203
(1,4-dimethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine
CID 112742343
(3-ethyl-1,4-dithian-2-yl)-(1-propylpyrazol-4-yl)methanol
CID 113299465
(4-chloro-1-methylpyrazol-5-yl)-(thian-2-yl)methanol
CID 114645048
(4-chloro-1-methylpyrazol-5-yl)-(2-methylcyclopentyl)methanol
CID 107192965
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-ethyl-1,4-dithian-2-yl)methanamine
CID 114659571
[(4-bromo-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]hydrazine
CID 105259962
(4-chloro-1-methylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methanol
CID 115836740
(4-chloro-1-methylpyrazol-5-yl)-(1,4-dithian-2-yl)methanamine
CID 114658031
1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2-propylpyrazol-3-yl)methanamine
CID 115387757
(4-chloro-1-methylpyrazol-5-yl)-(3-methylcyclopentyl)methanol
CID 114644064
1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 113299695

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol?
The IUPAC name of (4-chloro-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol (CID 114645209) is (4-chloro-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol.
What is the SMILES notation for (4-chloro-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol?
The canonical SMILES for (4-chloro-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol is CCC1SCCSC1C(O)c1c(Cl)cnn1C.
What is the InChIKey of (4-chloro-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol?
The InChIKey is AEKSNEMQEWWJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2OS2/c1-3-8-11(17-5-4-16-8)10(15)9-7(12)6-13-14(9)2/h6,8,10-11,15H,3-5H2,1-2H3.
What are the key properties of (4-chloro-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol?
(4-chloro-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol has a molecular weight of 292.86 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol is sourced from PubChem (CID 114645209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).