2-naphthalen-1-yl-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide

C15H14O4S2 — CID 91167010

IUPAC2-naphthalen-1-yl-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
SMILESO=S1(=O)C=C(c2cccc3ccccc23)S(=O)(=O)CCC1
InChIInChI=1S/C15H14O4S2/c16-20(17)9-4-10-21(18,19)15(11-20)14-8-3-6-12-5-1-2-7-13(12)14/h1-3,5-8,11H,4,9-10H2
InChIKeyKKLTWGURCFBFSG-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.37
Rot. Bonds1

About 2-naphthalen-1-yl-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide

2-naphthalen-1-yl-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide (PubChem CID 91167010) has the molecular formula C15H14O4S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-naphthalen-1-yl-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide.

Molecular Properties

Compound Name2-naphthalen-1-yl-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
PubChem CID91167010
Molecular FormulaC15H14O4S2
Molecular Weight322.41 g/mol
Exact Mass322.03
IUPAC Name2-naphthalen-1-yl-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
SMILESO=S1(=O)C=C(c2cccc3ccccc23)S(=O)(=O)CCC1
InChIInChI=1S/C15H14O4S2/c16-20(17)9-4-10-21(18,19)15(11-20)14-8-3-6-12-5-1-2-7-13(12)14/h1-3,5-8,11H,4,9-10H2
InChIKeyKKLTWGURCFBFSG-UHFFFAOYSA-N
XLogP2.37
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide?
The IUPAC name of 2-naphthalen-1-yl-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide (CID 91167010) is 2-naphthalen-1-yl-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide.
What is the SMILES notation for 2-naphthalen-1-yl-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide?
The canonical SMILES for 2-naphthalen-1-yl-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide is O=S1(=O)C=C(c2cccc3ccccc23)S(=O)(=O)CCC1.
What is the InChIKey of 2-naphthalen-1-yl-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide?
The InChIKey is KKLTWGURCFBFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S2/c16-20(17)9-4-10-21(18,19)15(11-20)14-8-3-6-12-5-1-2-7-13(12)14/h1-3,5-8,11H,4,9-10H2.
What are the key properties of 2-naphthalen-1-yl-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide?
2-naphthalen-1-yl-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide has a molecular weight of 322.41 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide is sourced from PubChem (CID 91167010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).