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

C12H19NOS3 — CID 115386438

IUPAC1-(3-ethyl-1,4-dithian-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol
SMILESCCC1SCCSC1C(O)Cc1csc(C)n1
InChIInChI=1S/C12H19NOS3/c1-3-11-12(16-5-4-15-11)10(14)6-9-7-17-8(2)13-9/h7,10-12,14H,3-6H2,1-2H3
InChIKeyVZDUKLKUJVBQPP-UHFFFAOYSA-N
MW289.49 g/mol
LogP2.98
Rot. Bonds4

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

1-(3-ethyl-1,4-dithian-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol (PubChem CID 115386438) has the molecular formula C12H19NOS3 and a molecular weight of 289.49 g/mol. Its IUPAC name is 1-(3-ethyl-1,4-dithian-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol.

Molecular Properties

Compound Name1-(3-ethyl-1,4-dithian-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol
PubChem CID115386438
Molecular FormulaC12H19NOS3
Molecular Weight289.49 g/mol
Exact Mass289.06
IUPAC Name1-(3-ethyl-1,4-dithian-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol
SMILESCCC1SCCSC1C(O)Cc1csc(C)n1
InChIInChI=1S/C12H19NOS3/c1-3-11-12(16-5-4-15-11)10(14)6-9-7-17-8(2)13-9/h7,10-12,14H,3-6H2,1-2H3
InChIKeyVZDUKLKUJVBQPP-UHFFFAOYSA-N
XLogP2.98
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.49
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-ethyl-1,4-dithian-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]hydrazine
CID 105259979
N-[1-(3-ethyl-1,4-dithian-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 115388237
2-(3,5-dimethylphenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanol
CID 115386430
1-(3-ethyl-1,4-dithian-2-yl)-2-(5-ethyl-2-pyridinyl)ethanol
CID 115386529
1-(3-ethyl-1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanol
CID 115386540
1-(3,4-dimethylcyclohexyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol
CID 64740229
1-(3-ethyl-1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol
CID 115386461
1-(2-methyl-1,3-thiazol-4-yl)undecan-2-ol
CID 62798439
5-(2-methyl-1,3-thiazol-4-yl)pentane-1,4-diol
CID 106677820
[1-(3-ethyl-1,4-dithian-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]hydrazine
CID 105259904
4-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexan-2-ol
CID 62798257
5,5,5-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-ol
CID 64565731

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol?
The IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol (CID 115386438) is 1-(3-ethyl-1,4-dithian-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol.
What is the SMILES notation for 1-(3-ethyl-1,4-dithian-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol?
The canonical SMILES for 1-(3-ethyl-1,4-dithian-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol is CCC1SCCSC1C(O)Cc1csc(C)n1.
What is the InChIKey of 1-(3-ethyl-1,4-dithian-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol?
The InChIKey is VZDUKLKUJVBQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS3/c1-3-11-12(16-5-4-15-11)10(14)6-9-7-17-8(2)13-9/h7,10-12,14H,3-6H2,1-2H3.
What are the key properties of 1-(3-ethyl-1,4-dithian-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol?
1-(3-ethyl-1,4-dithian-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol has a molecular weight of 289.49 g/mol, XLogP of 2.98, 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-(2-methyl-1,3-thiazol-4-yl)ethanol is sourced from PubChem (CID 115386438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).