2-ethyl-6-[(6-ethylthian-2-yl)methyl]thiane

C15H28S2 — CID 20633400

IUPAC2-ethyl-6-[(6-ethylthian-2-yl)methyl]thiane
SMILESCCC1CCCC(CC2CCCC(CC)S2)S1
InChIInChI=1S/C15H28S2/c1-3-12-7-5-9-14(16-12)11-15-10-6-8-13(4-2)17-15/h12-15H,3-11H2,1-2H3
InChIKeyLCTJHNHAELRJEJ-UHFFFAOYSA-N
MW272.52 g/mol
LogP5.51
Rot. Bonds4

About 2-ethyl-6-[(6-ethylthian-2-yl)methyl]thiane

2-ethyl-6-[(6-ethylthian-2-yl)methyl]thiane (PubChem CID 20633400) has the molecular formula C15H28S2 and a molecular weight of 272.52 g/mol. Its IUPAC name is 2-ethyl-6-[(6-ethylthian-2-yl)methyl]thiane.

Molecular Properties

Compound Name2-ethyl-6-[(6-ethylthian-2-yl)methyl]thiane
PubChem CID20633400
Molecular FormulaC15H28S2
Molecular Weight272.52 g/mol
Exact Mass272.16
IUPAC Name2-ethyl-6-[(6-ethylthian-2-yl)methyl]thiane
SMILESCCC1CCCC(CC2CCCC(CC)S2)S1
InChIInChI=1S/C15H28S2/c1-3-12-7-5-9-14(16-12)11-15-10-6-8-13(4-2)17-15/h12-15H,3-11H2,1-2H3
InChIKeyLCTJHNHAELRJEJ-UHFFFAOYSA-N
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.52
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[(6-ethylthian-2-yl)methyl]thiane?
The IUPAC name of 2-ethyl-6-[(6-ethylthian-2-yl)methyl]thiane (CID 20633400) is 2-ethyl-6-[(6-ethylthian-2-yl)methyl]thiane.
What is the SMILES notation for 2-ethyl-6-[(6-ethylthian-2-yl)methyl]thiane?
The canonical SMILES for 2-ethyl-6-[(6-ethylthian-2-yl)methyl]thiane is CCC1CCCC(CC2CCCC(CC)S2)S1.
What is the InChIKey of 2-ethyl-6-[(6-ethylthian-2-yl)methyl]thiane?
The InChIKey is LCTJHNHAELRJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28S2/c1-3-12-7-5-9-14(16-12)11-15-10-6-8-13(4-2)17-15/h12-15H,3-11H2,1-2H3.
What are the key properties of 2-ethyl-6-[(6-ethylthian-2-yl)methyl]thiane?
2-ethyl-6-[(6-ethylthian-2-yl)methyl]thiane has a molecular weight of 272.52 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[(6-ethylthian-2-yl)methyl]thiane is sourced from PubChem (CID 20633400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).