1-(5,6-dimethyl-1,4-dithian-2-yl)-2-thiophen-3-ylethanol

C12H18OS3 — CID 103345099

IUPAC1-(5,6-dimethyl-1,4-dithian-2-yl)-2-thiophen-3-ylethanol
SMILESCC1SCC(C(O)Cc2ccsc2)SC1C
InChIInChI=1S/C12H18OS3/c1-8-9(2)16-12(7-15-8)11(13)5-10-3-4-14-6-10/h3-4,6,8-9,11-13H,5,7H2,1-2H3
InChIKeyNQZJUCAOZJDSEJ-UHFFFAOYSA-N
MW274.48 g/mol
LogP3.28
Rot. Bonds3

About 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-thiophen-3-ylethanol

1-(5,6-dimethyl-1,4-dithian-2-yl)-2-thiophen-3-ylethanol (PubChem CID 103345099) has the molecular formula C12H18OS3 and a molecular weight of 274.48 g/mol. Its IUPAC name is 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-thiophen-3-ylethanol.

Molecular Properties

Compound Name1-(5,6-dimethyl-1,4-dithian-2-yl)-2-thiophen-3-ylethanol
PubChem CID103345099
Molecular FormulaC12H18OS3
Molecular Weight274.48 g/mol
Exact Mass274.05
IUPAC Name1-(5,6-dimethyl-1,4-dithian-2-yl)-2-thiophen-3-ylethanol
SMILESCC1SCC(C(O)Cc2ccsc2)SC1C
InChIInChI=1S/C12H18OS3/c1-8-9(2)16-12(7-15-8)11(13)5-10-3-4-14-6-10/h3-4,6,8-9,11-13H,5,7H2,1-2H3
InChIKeyNQZJUCAOZJDSEJ-UHFFFAOYSA-N
XLogP3.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(thiolan-3-yl)-2-thiophen-3-ylethanol
CID 105089532
1-(3,5-dimethylcyclohex-3-en-1-yl)-2-thiophen-3-ylethanol
CID 103277384
1-(1,4-dimethylpiperazin-2-yl)-2-thiophen-3-ylethanol
CID 79659396
3-methyl-1-thiophen-3-ylbutan-2-ol
CID 62605936
1-thiophen-3-ylbutane-2,3-diol
CID 103452838
1-(oxolan-2-yl)-2-thiophen-3-ylethanol
CID 65330907
1-(1,4-dioxan-2-yl)-2-thiophen-3-ylethanol
CID 65350596
4-methyl-1-thiophen-3-ylpentane-2,3-diol
CID 103456677
4-methyl-5-thiophen-3-ylpentan-2-ol
CID 64719896
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-thiophen-3-ylethanol
CID 106600901
1-(dimethylamino)-3-thiophen-3-ylpropan-2-ol
CID 79087960
3-(2-ethylbutyl)thiophene
CID 89133993

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-thiophen-3-ylethanol?
The IUPAC name of 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-thiophen-3-ylethanol (CID 103345099) is 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-thiophen-3-ylethanol.
What is the SMILES notation for 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-thiophen-3-ylethanol?
The canonical SMILES for 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-thiophen-3-ylethanol is CC1SCC(C(O)Cc2ccsc2)SC1C.
What is the InChIKey of 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-thiophen-3-ylethanol?
The InChIKey is NQZJUCAOZJDSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS3/c1-8-9(2)16-12(7-15-8)11(13)5-10-3-4-14-6-10/h3-4,6,8-9,11-13H,5,7H2,1-2H3.
What are the key properties of 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-thiophen-3-ylethanol?
1-(5,6-dimethyl-1,4-dithian-2-yl)-2-thiophen-3-ylethanol has a molecular weight of 274.48 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-thiophen-3-ylethanol is sourced from PubChem (CID 103345099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).