2,3,4,5-tetrahydrothiepine 1,1-dioxide

C6H10O2S — CID 15324593

IUPAC2,3,4,5-tetrahydrothiepine 1,1-dioxide
SMILESO=S1(=O)C=CCCCC1
InChIInChI=1S/C6H10O2S/c7-9(8)5-3-1-2-4-6-9/h3,5H,1-2,4,6H2
InChIKeyVRZWYAPPGOXUNR-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.10
Rot. Bonds

About 2,3,4,5-tetrahydrothiepine 1,1-dioxide

2,3,4,5-tetrahydrothiepine 1,1-dioxide (PubChem CID 15324593) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 2,3,4,5-tetrahydrothiepine 1,1-dioxide.

Molecular Properties

Compound Name2,3,4,5-tetrahydrothiepine 1,1-dioxide
PubChem CID15324593
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name2,3,4,5-tetrahydrothiepine 1,1-dioxide
SMILESO=S1(=O)C=CCCCC1
InChIInChI=1S/C6H10O2S/c7-9(8)5-3-1-2-4-6-9/h3,5H,1-2,4,6H2
InChIKeyVRZWYAPPGOXUNR-UHFFFAOYSA-N
XLogP1.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydrothiepine 1,1-dioxide?
The IUPAC name of 2,3,4,5-tetrahydrothiepine 1,1-dioxide (CID 15324593) is 2,3,4,5-tetrahydrothiepine 1,1-dioxide.
What is the SMILES notation for 2,3,4,5-tetrahydrothiepine 1,1-dioxide?
The canonical SMILES for 2,3,4,5-tetrahydrothiepine 1,1-dioxide is O=S1(=O)C=CCCCC1.
What is the InChIKey of 2,3,4,5-tetrahydrothiepine 1,1-dioxide?
The InChIKey is VRZWYAPPGOXUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c7-9(8)5-3-1-2-4-6-9/h3,5H,1-2,4,6H2.
What are the key properties of 2,3,4,5-tetrahydrothiepine 1,1-dioxide?
2,3,4,5-tetrahydrothiepine 1,1-dioxide has a molecular weight of 146.21 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydrothiepine 1,1-dioxide is sourced from PubChem (CID 15324593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).