6-tert-butyl-2H-thiochromene 1,1-dioxide

C13H16O2S — CID 58095540

IUPAC6-tert-butyl-2H-thiochromene 1,1-dioxide
SMILESCC(C)(C)c1ccc2c(c1)C=CCS2(=O)=O
InChIInChI=1S/C13H16O2S/c1-13(2,3)11-6-7-12-10(9-11)5-4-8-16(12,14)15/h4-7,9H,8H2,1-3H3
InChIKeyDCWOMBRXJKEATE-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.78
Rot. Bonds

About 6-tert-butyl-2H-thiochromene 1,1-dioxide

6-tert-butyl-2H-thiochromene 1,1-dioxide (PubChem CID 58095540) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 6-tert-butyl-2H-thiochromene 1,1-dioxide.

Molecular Properties

Compound Name6-tert-butyl-2H-thiochromene 1,1-dioxide
PubChem CID58095540
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name6-tert-butyl-2H-thiochromene 1,1-dioxide
SMILESCC(C)(C)c1ccc2c(c1)C=CCS2(=O)=O
InChIInChI=1S/C13H16O2S/c1-13(2,3)11-6-7-12-10(9-11)5-4-8-16(12,14)15/h4-7,9H,8H2,1-3H3
InChIKeyDCWOMBRXJKEATE-UHFFFAOYSA-N
XLogP2.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2H-thiochromene 1,1-dioxide?
The IUPAC name of 6-tert-butyl-2H-thiochromene 1,1-dioxide (CID 58095540) is 6-tert-butyl-2H-thiochromene 1,1-dioxide.
What is the SMILES notation for 6-tert-butyl-2H-thiochromene 1,1-dioxide?
The canonical SMILES for 6-tert-butyl-2H-thiochromene 1,1-dioxide is CC(C)(C)c1ccc2c(c1)C=CCS2(=O)=O.
What is the InChIKey of 6-tert-butyl-2H-thiochromene 1,1-dioxide?
The InChIKey is DCWOMBRXJKEATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-13(2,3)11-6-7-12-10(9-11)5-4-8-16(12,14)15/h4-7,9H,8H2,1-3H3.
What are the key properties of 6-tert-butyl-2H-thiochromene 1,1-dioxide?
6-tert-butyl-2H-thiochromene 1,1-dioxide has a molecular weight of 236.34 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2H-thiochromene 1,1-dioxide is sourced from PubChem (CID 58095540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).