(3-ethyl-1,4-dithian-2-yl)-(1-propylpyrazol-4-yl)methanol

C13H22N2OS2 — CID 113299465

IUPAC(3-ethyl-1,4-dithian-2-yl)-(1-propylpyrazol-4-yl)methanol
SMILESCCCn1cc(C(O)C2SCCSC2CC)cn1
InChIInChI=1S/C13H22N2OS2/c1-3-5-15-9-10(8-14-15)12(16)13-11(4-2)17-6-7-18-13/h8-9,11-13,16H,3-7H2,1-2H3
InChIKeyJBZYBJQFNRMCBI-UHFFFAOYSA-N
MW286.47 g/mol
LogP2.95
Rot. Bonds5

About (3-ethyl-1,4-dithian-2-yl)-(1-propylpyrazol-4-yl)methanol

(3-ethyl-1,4-dithian-2-yl)-(1-propylpyrazol-4-yl)methanol (PubChem CID 113299465) has the molecular formula C13H22N2OS2 and a molecular weight of 286.47 g/mol. Its IUPAC name is (3-ethyl-1,4-dithian-2-yl)-(1-propylpyrazol-4-yl)methanol.

Molecular Properties

Compound Name(3-ethyl-1,4-dithian-2-yl)-(1-propylpyrazol-4-yl)methanol
PubChem CID113299465
Molecular FormulaC13H22N2OS2
Molecular Weight286.47 g/mol
Exact Mass286.12
IUPAC Name(3-ethyl-1,4-dithian-2-yl)-(1-propylpyrazol-4-yl)methanol
SMILESCCCn1cc(C(O)C2SCCSC2CC)cn1
InChIInChI=1S/C13H22N2OS2/c1-3-5-15-9-10(8-14-15)12(16)13-11(4-2)17-6-7-18-13/h8-9,11-13,16H,3-7H2,1-2H3
InChIKeyJBZYBJQFNRMCBI-UHFFFAOYSA-N
XLogP2.95
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-dithian-2-yl-(1-propylpyrazol-4-yl)methanol
CID 79971179
(1-propylpyrazol-4-yl)-(thiolan-2-yl)methanol
CID 80621601
(1-propylpyrazol-4-yl)-(thiolan-3-yl)methanol
CID 105080812
(4-chloro-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol
CID 114645209
1,4-oxathian-2-yl-(1-propylpyrazol-4-yl)methanol
CID 79962789
cycloheptyl-(1-propylpyrazol-4-yl)methanol
CID 65398920
(3,5-dimethylcyclohexyl)-(1-propylpyrazol-4-yl)methanol
CID 103572566
1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 113299695
cyclohex-3-en-1-yl-(1-propylpyrazol-4-yl)methanol
CID 63901804
(3-ethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methanol
CID 115386459
(4-chloro-1-ethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol
CID 114645203
(3-ethyl-1,4-dithian-2-yl)-thiophen-3-ylmethanol
CID 115386492

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(1-propylpyrazol-4-yl)methanol?
The IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(1-propylpyrazol-4-yl)methanol (CID 113299465) is (3-ethyl-1,4-dithian-2-yl)-(1-propylpyrazol-4-yl)methanol.
What is the SMILES notation for (3-ethyl-1,4-dithian-2-yl)-(1-propylpyrazol-4-yl)methanol?
The canonical SMILES for (3-ethyl-1,4-dithian-2-yl)-(1-propylpyrazol-4-yl)methanol is CCCn1cc(C(O)C2SCCSC2CC)cn1.
What is the InChIKey of (3-ethyl-1,4-dithian-2-yl)-(1-propylpyrazol-4-yl)methanol?
The InChIKey is JBZYBJQFNRMCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS2/c1-3-5-15-9-10(8-14-15)12(16)13-11(4-2)17-6-7-18-13/h8-9,11-13,16H,3-7H2,1-2H3.
What are the key properties of (3-ethyl-1,4-dithian-2-yl)-(1-propylpyrazol-4-yl)methanol?
(3-ethyl-1,4-dithian-2-yl)-(1-propylpyrazol-4-yl)methanol has a molecular weight of 286.47 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1,4-dithian-2-yl)-(1-propylpyrazol-4-yl)methanol is sourced from PubChem (CID 113299465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).