2-ethyl-5,6-dipropyl-2,3-dihydro-1,4-dithiine

C12H22S2 — CID 13203356

IUPAC2-ethyl-5,6-dipropyl-2,3-dihydro-1,4-dithiine
SMILESCCCC1=C(CCC)SC(CC)CS1
InChIInChI=1S/C12H22S2/c1-4-7-11-12(8-5-2)14-10(6-3)9-13-11/h10H,4-9H2,1-3H3
InChIKeyZSYNOYIEMSXEPO-UHFFFAOYSA-N
MW230.44 g/mol
LogP5.06
Rot. Bonds5

About 2-ethyl-5,6-dipropyl-2,3-dihydro-1,4-dithiine

2-ethyl-5,6-dipropyl-2,3-dihydro-1,4-dithiine (PubChem CID 13203356) has the molecular formula C12H22S2 and a molecular weight of 230.44 g/mol. Its IUPAC name is 2-ethyl-5,6-dipropyl-2,3-dihydro-1,4-dithiine.

Molecular Properties

Compound Name2-ethyl-5,6-dipropyl-2,3-dihydro-1,4-dithiine
PubChem CID13203356
Molecular FormulaC12H22S2
Molecular Weight230.44 g/mol
Exact Mass230.12
IUPAC Name2-ethyl-5,6-dipropyl-2,3-dihydro-1,4-dithiine
SMILESCCCC1=C(CCC)SC(CC)CS1
InChIInChI=1S/C12H22S2/c1-4-7-11-12(8-5-2)14-10(6-3)9-13-11/h10H,4-9H2,1-3H3
InChIKeyZSYNOYIEMSXEPO-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.44
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,6-dipropyl-2,3-dihydro-1,4-dithiine?
The IUPAC name of 2-ethyl-5,6-dipropyl-2,3-dihydro-1,4-dithiine (CID 13203356) is 2-ethyl-5,6-dipropyl-2,3-dihydro-1,4-dithiine.
What is the SMILES notation for 2-ethyl-5,6-dipropyl-2,3-dihydro-1,4-dithiine?
The canonical SMILES for 2-ethyl-5,6-dipropyl-2,3-dihydro-1,4-dithiine is CCCC1=C(CCC)SC(CC)CS1.
What is the InChIKey of 2-ethyl-5,6-dipropyl-2,3-dihydro-1,4-dithiine?
The InChIKey is ZSYNOYIEMSXEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S2/c1-4-7-11-12(8-5-2)14-10(6-3)9-13-11/h10H,4-9H2,1-3H3.
What are the key properties of 2-ethyl-5,6-dipropyl-2,3-dihydro-1,4-dithiine?
2-ethyl-5,6-dipropyl-2,3-dihydro-1,4-dithiine has a molecular weight of 230.44 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,6-dipropyl-2,3-dihydro-1,4-dithiine is sourced from PubChem (CID 13203356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).