2,5-diethyl-2,3,5-trimethyl-3,4-dihydrothiepine

C13H24S — CID 70266360

IUPAC2,5-diethyl-2,3,5-trimethyl-3,4-dihydrothiepine
SMILESCCC1(C)C=CSC(C)(CC)C(C)C1
InChIInChI=1S/C13H24S/c1-6-12(4)8-9-14-13(5,7-2)11(3)10-12/h8-9,11H,6-7,10H2,1-5H3
InChIKeyVRHFGKSVFIMCAE-UHFFFAOYSA-N
MW212.40 g/mol
LogP4.86
Rot. Bonds2

About 2,5-diethyl-2,3,5-trimethyl-3,4-dihydrothiepine

2,5-diethyl-2,3,5-trimethyl-3,4-dihydrothiepine (PubChem CID 70266360) has the molecular formula C13H24S and a molecular weight of 212.40 g/mol. Its IUPAC name is 2,5-diethyl-2,3,5-trimethyl-3,4-dihydrothiepine.

Molecular Properties

Compound Name2,5-diethyl-2,3,5-trimethyl-3,4-dihydrothiepine
PubChem CID70266360
Molecular FormulaC13H24S
Molecular Weight212.40 g/mol
Exact Mass212.16
IUPAC Name2,5-diethyl-2,3,5-trimethyl-3,4-dihydrothiepine
SMILESCCC1(C)C=CSC(C)(CC)C(C)C1
InChIInChI=1S/C13H24S/c1-6-12(4)8-9-14-13(5,7-2)11(3)10-12/h8-9,11H,6-7,10H2,1-5H3
InChIKeyVRHFGKSVFIMCAE-UHFFFAOYSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.40
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-2,3,5-trimethyl-3,4-dihydrothiepine?
The IUPAC name of 2,5-diethyl-2,3,5-trimethyl-3,4-dihydrothiepine (CID 70266360) is 2,5-diethyl-2,3,5-trimethyl-3,4-dihydrothiepine.
What is the SMILES notation for 2,5-diethyl-2,3,5-trimethyl-3,4-dihydrothiepine?
The canonical SMILES for 2,5-diethyl-2,3,5-trimethyl-3,4-dihydrothiepine is CCC1(C)C=CSC(C)(CC)C(C)C1.
What is the InChIKey of 2,5-diethyl-2,3,5-trimethyl-3,4-dihydrothiepine?
The InChIKey is VRHFGKSVFIMCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24S/c1-6-12(4)8-9-14-13(5,7-2)11(3)10-12/h8-9,11H,6-7,10H2,1-5H3.
What are the key properties of 2,5-diethyl-2,3,5-trimethyl-3,4-dihydrothiepine?
2,5-diethyl-2,3,5-trimethyl-3,4-dihydrothiepine has a molecular weight of 212.40 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-2,3,5-trimethyl-3,4-dihydrothiepine is sourced from PubChem (CID 70266360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).