2-butyl-3-deuterio-6,6-diethyl-5,7-dihydro-1,4-dithiepine

C13H24S2 — CID 15273568

IUPAC2-butyl-3-deuterio-6,6-diethyl-5,7-dihydro-1,4-dithiepine
SMILES[2H]C1=C(CCCC)SCC(CC)(CC)CS1
InChIInChI=1S/C13H24S2/c1-4-7-8-12-9-14-10-13(5-2,6-3)11-15-12/h9H,4-8,10-11H2,1-3H3/i9D
InChIKeyYVGDMJZCXBGOJM-QOWOAITPSA-N
MW245.48 g/mol
LogP5.30
Rot. Bonds5

About 2-butyl-3-deuterio-6,6-diethyl-5,7-dihydro-1,4-dithiepine

2-butyl-3-deuterio-6,6-diethyl-5,7-dihydro-1,4-dithiepine (PubChem CID 15273568) has the molecular formula C13H24S2 and a molecular weight of 245.48 g/mol. Its IUPAC name is 2-butyl-3-deuterio-6,6-diethyl-5,7-dihydro-1,4-dithiepine.

Molecular Properties

Compound Name2-butyl-3-deuterio-6,6-diethyl-5,7-dihydro-1,4-dithiepine
PubChem CID15273568
Molecular FormulaC13H24S2
Molecular Weight245.48 g/mol
Exact Mass245.14
IUPAC Name2-butyl-3-deuterio-6,6-diethyl-5,7-dihydro-1,4-dithiepine
SMILES[2H]C1=C(CCCC)SCC(CC)(CC)CS1
InChIInChI=1S/C13H24S2/c1-4-7-8-12-9-14-10-13(5-2,6-3)11-15-12/h9H,4-8,10-11H2,1-3H3/i9D
InChIKeyYVGDMJZCXBGOJM-QOWOAITPSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.48
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-deuterio-6,6-diethyl-5,7-dihydro-1,4-dithiepine?
The IUPAC name of 2-butyl-3-deuterio-6,6-diethyl-5,7-dihydro-1,4-dithiepine (CID 15273568) is 2-butyl-3-deuterio-6,6-diethyl-5,7-dihydro-1,4-dithiepine.
What is the SMILES notation for 2-butyl-3-deuterio-6,6-diethyl-5,7-dihydro-1,4-dithiepine?
The canonical SMILES for 2-butyl-3-deuterio-6,6-diethyl-5,7-dihydro-1,4-dithiepine is [2H]C1=C(CCCC)SCC(CC)(CC)CS1.
What is the InChIKey of 2-butyl-3-deuterio-6,6-diethyl-5,7-dihydro-1,4-dithiepine?
The InChIKey is YVGDMJZCXBGOJM-QOWOAITPSA-N. The full InChI is InChI=1S/C13H24S2/c1-4-7-8-12-9-14-10-13(5-2,6-3)11-15-12/h9H,4-8,10-11H2,1-3H3/i9D.
What are the key properties of 2-butyl-3-deuterio-6,6-diethyl-5,7-dihydro-1,4-dithiepine?
2-butyl-3-deuterio-6,6-diethyl-5,7-dihydro-1,4-dithiepine has a molecular weight of 245.48 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-deuterio-6,6-diethyl-5,7-dihydro-1,4-dithiepine is sourced from PubChem (CID 15273568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).