6-ethyl-5-propyl-2,3-dihydro-1,4-dithiine 1-oxide

C9H16OS2 — CID 70629570

IUPAC6-ethyl-5-propyl-2,3-dihydro-1,4-dithiine 1-oxide
SMILESCCCC1=C(CC)S(=O)CCS1
InChIInChI=1S/C9H16OS2/c1-3-5-8-9(4-2)12(10)7-6-11-8/h3-7H2,1-2H3
InChIKeyNQXYWBTVWFFMGQ-UHFFFAOYSA-N
MW204.36 g/mol
LogP2.90
Rot. Bonds3

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

6-ethyl-5-propyl-2,3-dihydro-1,4-dithiine 1-oxide (PubChem CID 70629570) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is 6-ethyl-5-propyl-2,3-dihydro-1,4-dithiine 1-oxide.

Molecular Properties

Compound Name6-ethyl-5-propyl-2,3-dihydro-1,4-dithiine 1-oxide
PubChem CID70629570
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Name6-ethyl-5-propyl-2,3-dihydro-1,4-dithiine 1-oxide
SMILESCCCC1=C(CC)S(=O)CCS1
InChIInChI=1S/C9H16OS2/c1-3-5-8-9(4-2)12(10)7-6-11-8/h3-7H2,1-2H3
InChIKeyNQXYWBTVWFFMGQ-UHFFFAOYSA-N
XLogP2.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-propyl-2,3-dihydro-1,4-dithiine 1-oxide?
The IUPAC name of 6-ethyl-5-propyl-2,3-dihydro-1,4-dithiine 1-oxide (CID 70629570) is 6-ethyl-5-propyl-2,3-dihydro-1,4-dithiine 1-oxide.
What is the SMILES notation for 6-ethyl-5-propyl-2,3-dihydro-1,4-dithiine 1-oxide?
The canonical SMILES for 6-ethyl-5-propyl-2,3-dihydro-1,4-dithiine 1-oxide is CCCC1=C(CC)S(=O)CCS1.
What is the InChIKey of 6-ethyl-5-propyl-2,3-dihydro-1,4-dithiine 1-oxide?
The InChIKey is NQXYWBTVWFFMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS2/c1-3-5-8-9(4-2)12(10)7-6-11-8/h3-7H2,1-2H3.
What are the key properties of 6-ethyl-5-propyl-2,3-dihydro-1,4-dithiine 1-oxide?
6-ethyl-5-propyl-2,3-dihydro-1,4-dithiine 1-oxide has a molecular weight of 204.36 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-propyl-2,3-dihydro-1,4-dithiine 1-oxide is sourced from PubChem (CID 70629570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).