3,4-dihydro-1H-isothiochromene 2,2-dioxide

C9H10O2S — CID 15939462

IUPAC3,4-dihydro-1H-isothiochromene 2,2-dioxide
SMILESO=S1(=O)CCc2ccccc2C1
InChIInChI=1S/C9H10O2S/c10-12(11)6-5-8-3-1-2-4-9(8)7-12/h1-4H,5-7H2
InChIKeyBITDJSNZRJVSCJ-UHFFFAOYSA-N
MW182.24 g/mol
LogP1.16
Rot. Bonds

About 3,4-dihydro-1H-isothiochromene 2,2-dioxide

3,4-dihydro-1H-isothiochromene 2,2-dioxide (PubChem CID 15939462) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 3,4-dihydro-1H-isothiochromene 2,2-dioxide.

Molecular Properties

Compound Name3,4-dihydro-1H-isothiochromene 2,2-dioxide
PubChem CID15939462
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name3,4-dihydro-1H-isothiochromene 2,2-dioxide
SMILESO=S1(=O)CCc2ccccc2C1
InChIInChI=1S/C9H10O2S/c10-12(11)6-5-8-3-1-2-4-9(8)7-12/h1-4H,5-7H2
InChIKeyBITDJSNZRJVSCJ-UHFFFAOYSA-N
XLogP1.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isothiochromene 2,2-dioxide?
The IUPAC name of 3,4-dihydro-1H-isothiochromene 2,2-dioxide (CID 15939462) is 3,4-dihydro-1H-isothiochromene 2,2-dioxide.
What is the SMILES notation for 3,4-dihydro-1H-isothiochromene 2,2-dioxide?
The canonical SMILES for 3,4-dihydro-1H-isothiochromene 2,2-dioxide is O=S1(=O)CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isothiochromene 2,2-dioxide?
The InChIKey is BITDJSNZRJVSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c10-12(11)6-5-8-3-1-2-4-9(8)7-12/h1-4H,5-7H2.
What are the key properties of 3,4-dihydro-1H-isothiochromene 2,2-dioxide?
3,4-dihydro-1H-isothiochromene 2,2-dioxide has a molecular weight of 182.24 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isothiochromene 2,2-dioxide is sourced from PubChem (CID 15939462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).