2-ethyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine

C14H26S2 — CID 20549605

IUPAC2-ethyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine
SMILESCCC1CSC(CC(C)C)=C(CC(C)C)S1
InChIInChI=1S/C14H26S2/c1-6-12-9-15-13(7-10(2)3)14(16-12)8-11(4)5/h10-12H,6-9H2,1-5H3
InChIKeyZGQANGOCMGMOMB-UHFFFAOYSA-N
MW258.50 g/mol
LogP5.55
Rot. Bonds5

About 2-ethyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine

2-ethyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine (PubChem CID 20549605) has the molecular formula C14H26S2 and a molecular weight of 258.50 g/mol. Its IUPAC name is 2-ethyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine.

Molecular Properties

Compound Name2-ethyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine
PubChem CID20549605
Molecular FormulaC14H26S2
Molecular Weight258.50 g/mol
Exact Mass258.15
IUPAC Name2-ethyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine
SMILESCCC1CSC(CC(C)C)=C(CC(C)C)S1
InChIInChI=1S/C14H26S2/c1-6-12-9-15-13(7-10(2)3)14(16-12)8-11(4)5/h10-12H,6-9H2,1-5H3
InChIKeyZGQANGOCMGMOMB-UHFFFAOYSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.50
LogP ≤ 55.55
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-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine?
The IUPAC name of 2-ethyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine (CID 20549605) is 2-ethyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine.
What is the SMILES notation for 2-ethyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine?
The canonical SMILES for 2-ethyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine is CCC1CSC(CC(C)C)=C(CC(C)C)S1.
What is the InChIKey of 2-ethyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine?
The InChIKey is ZGQANGOCMGMOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26S2/c1-6-12-9-15-13(7-10(2)3)14(16-12)8-11(4)5/h10-12H,6-9H2,1-5H3.
What are the key properties of 2-ethyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine?
2-ethyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine has a molecular weight of 258.50 g/mol, XLogP of 5.55, 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-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine is sourced from PubChem (CID 20549605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).