1-(3-ethyl-1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanol

C14H22OS3 — CID 115386540

IUPAC1-(3-ethyl-1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanol
SMILESCCc1ccc(CC(O)C2SCCSC2CC)s1
InChIInChI=1S/C14H22OS3/c1-3-10-5-6-11(18-10)9-12(15)14-13(4-2)16-7-8-17-14/h5-6,12-15H,3-4,7-9H2,1-2H3
InChIKeyVJGFAQHDRZFSOD-UHFFFAOYSA-N
MW302.53 g/mol
LogP3.84
Rot. Bonds5

About 1-(3-ethyl-1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanol

1-(3-ethyl-1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanol (PubChem CID 115386540) has the molecular formula C14H22OS3 and a molecular weight of 302.53 g/mol. Its IUPAC name is 1-(3-ethyl-1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanol.

Molecular Properties

Compound Name1-(3-ethyl-1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanol
PubChem CID115386540
Molecular FormulaC14H22OS3
Molecular Weight302.53 g/mol
Exact Mass302.08
IUPAC Name1-(3-ethyl-1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanol
SMILESCCc1ccc(CC(O)C2SCCSC2CC)s1
InChIInChI=1S/C14H22OS3/c1-3-10-5-6-11(18-10)9-12(15)14-13(4-2)16-7-8-17-14/h5-6,12-15H,3-4,7-9H2,1-2H3
InChIKeyVJGFAQHDRZFSOD-UHFFFAOYSA-N
XLogP3.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-ethyl-1,4-dithian-2-yl)-2-(5-ethyl-2-pyridinyl)ethanol
CID 115386529
1-cyclobutyl-2-(5-ethylthiophen-2-yl)ethanol
CID 64986887
1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-3-yl)ethanol
CID 82877907
1-(3-ethyl-1,4-dithian-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol
CID 115386438
1-(3-ethyl-1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol
CID 115386461
2-(5-ethylthiophen-2-yl)-1-pyrrolidin-2-ylethanol
CID 106639830
(3-ethyl-1,4-dithian-2-yl)-thiophen-3-ylmethanol
CID 115386492
(3-ethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methanol
CID 115386459
1-(5-ethylthiophen-2-yl)-4-pyridin-4-ylbutan-2-ol
CID 105087600
(2,5-dimethoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanol
CID 115386537
1-(2,2-dimethylcyclohexyl)-2-(5-ethylthiophen-2-yl)ethanol
CID 107192144
1-(3-ethyl-1,4-dithian-2-yl)-2-methylpentan-1-ol
CID 107893015

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanol?
The IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanol (CID 115386540) is 1-(3-ethyl-1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanol.
What is the SMILES notation for 1-(3-ethyl-1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanol?
The canonical SMILES for 1-(3-ethyl-1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanol is CCc1ccc(CC(O)C2SCCSC2CC)s1.
What is the InChIKey of 1-(3-ethyl-1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanol?
The InChIKey is VJGFAQHDRZFSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS3/c1-3-10-5-6-11(18-10)9-12(15)14-13(4-2)16-7-8-17-14/h5-6,12-15H,3-4,7-9H2,1-2H3.
What are the key properties of 1-(3-ethyl-1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanol?
1-(3-ethyl-1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanol has a molecular weight of 302.53 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanol is sourced from PubChem (CID 115386540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).