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

C11H18N2OS2 — CID 79971179

IUPAC1,4-dithian-2-yl-(1-propylpyrazol-4-yl)methanol
SMILESCCCn1cc(C(O)C2CSCCS2)cn1
InChIInChI=1S/C11H18N2OS2/c1-2-3-13-7-9(6-12-13)11(14)10-8-15-4-5-16-10/h6-7,10-11,14H,2-5,8H2,1H3
InChIKeyGQLWPHMVJHEHLB-UHFFFAOYSA-N
MW258.41 g/mol
LogP2.18
Rot. Bonds4

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

1,4-dithian-2-yl-(1-propylpyrazol-4-yl)methanol (PubChem CID 79971179) has the molecular formula C11H18N2OS2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 1,4-dithian-2-yl-(1-propylpyrazol-4-yl)methanol.

Molecular Properties

Compound Name1,4-dithian-2-yl-(1-propylpyrazol-4-yl)methanol
PubChem CID79971179
Molecular FormulaC11H18N2OS2
Molecular Weight258.41 g/mol
Exact Mass258.09
IUPAC Name1,4-dithian-2-yl-(1-propylpyrazol-4-yl)methanol
SMILESCCCn1cc(C(O)C2CSCCS2)cn1
InChIInChI=1S/C11H18N2OS2/c1-2-3-13-7-9(6-12-13)11(14)10-8-15-4-5-16-10/h6-7,10-11,14H,2-5,8H2,1H3
InChIKeyGQLWPHMVJHEHLB-UHFFFAOYSA-N
XLogP2.18
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-dithian-2-yl-(1-propylpyrazol-4-yl)methanol?
The IUPAC name of 1,4-dithian-2-yl-(1-propylpyrazol-4-yl)methanol (CID 79971179) is 1,4-dithian-2-yl-(1-propylpyrazol-4-yl)methanol.
What is the SMILES notation for 1,4-dithian-2-yl-(1-propylpyrazol-4-yl)methanol?
The canonical SMILES for 1,4-dithian-2-yl-(1-propylpyrazol-4-yl)methanol is CCCn1cc(C(O)C2CSCCS2)cn1.
What is the InChIKey of 1,4-dithian-2-yl-(1-propylpyrazol-4-yl)methanol?
The InChIKey is GQLWPHMVJHEHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS2/c1-2-3-13-7-9(6-12-13)11(14)10-8-15-4-5-16-10/h6-7,10-11,14H,2-5,8H2,1H3.
What are the key properties of 1,4-dithian-2-yl-(1-propylpyrazol-4-yl)methanol?
1,4-dithian-2-yl-(1-propylpyrazol-4-yl)methanol has a molecular weight of 258.41 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-yl-(1-propylpyrazol-4-yl)methanol is sourced from PubChem (CID 79971179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).