1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-3-yl)ethanol

C12H20N2OS2 — CID 82877907

IUPAC1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-3-yl)ethanol
SMILESCCC1SCCSC1C(O)Cc1ccn(C)n1
InChIInChI=1S/C12H20N2OS2/c1-3-11-12(17-7-6-16-11)10(15)8-9-4-5-14(2)13-9/h4-5,10-12,15H,3,6-8H2,1-2H3
InChIKeyDLRSMUAQRVWPSF-UHFFFAOYSA-N
MW272.44 g/mol
LogP1.95
Rot. Bonds4

About 1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-3-yl)ethanol

1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-3-yl)ethanol (PubChem CID 82877907) has the molecular formula C12H20N2OS2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-3-yl)ethanol.

Molecular Properties

Compound Name1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-3-yl)ethanol
PubChem CID82877907
Molecular FormulaC12H20N2OS2
Molecular Weight272.44 g/mol
Exact Mass272.10
IUPAC Name1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-3-yl)ethanol
SMILESCCC1SCCSC1C(O)Cc1ccn(C)n1
InChIInChI=1S/C12H20N2OS2/c1-3-11-12(17-7-6-16-11)10(15)8-9-4-5-14(2)13-9/h4-5,10-12,15H,3,6-8H2,1-2H3
InChIKeyDLRSMUAQRVWPSF-UHFFFAOYSA-N
XLogP1.95
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-butan-2-ylpyrazol-3-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanol
CID 115386246
1-(3-ethylcyclohexyl)-2-(1-methylpyrazol-3-yl)ethanol
CID 82870233
[2-(1-butan-2-ylpyrazol-3-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethyl]hydrazine
CID 105259953
4-methyl-5-(1-methylpyrazol-3-yl)pentan-2-ol
CID 82870755
1-(1-methylcyclopentyl)-2-(1-methylpyrazol-3-yl)ethanol
CID 115828785
2-[(1-methylpyrazol-3-yl)methyl]pentan-1-ol
CID 82871623
1-cyclopropyl-4-(1-methylpyrazol-3-yl)butan-1-ol
CID 82870522
2-(1-methylpyrazol-3-yl)-1-(2-methylthiolan-2-yl)ethanol
CID 105121142
4-(1-methylpyrazol-3-yl)butan-2-ol
CID 82875953
2-(1-methylpyrazol-3-yl)-1-(thiadiazol-5-yl)ethanol
CID 105121099
1-cyclohexylsulfanyl-3-(1-methylpyrazol-3-yl)propan-2-ol
CID 82869370
2-(1-methylpyrazol-3-yl)-1-(thiolan-3-yl)ethanamine
CID 105175095

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-3-yl)ethanol?
The IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-3-yl)ethanol (CID 82877907) is 1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-3-yl)ethanol.
What is the SMILES notation for 1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-3-yl)ethanol?
The canonical SMILES for 1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-3-yl)ethanol is CCC1SCCSC1C(O)Cc1ccn(C)n1.
What is the InChIKey of 1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-3-yl)ethanol?
The InChIKey is DLRSMUAQRVWPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS2/c1-3-11-12(17-7-6-16-11)10(15)8-9-4-5-14(2)13-9/h4-5,10-12,15H,3,6-8H2,1-2H3.
What are the key properties of 1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-3-yl)ethanol?
1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-3-yl)ethanol has a molecular weight of 272.44 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-3-yl)ethanol is sourced from PubChem (CID 82877907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).