6-tert-butyl-3,4-dihydro-2H-thiochromene 1,1-dioxide

C13H18O2S — CID 58095516

IUPAC6-tert-butyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
SMILESCC(C)(C)c1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C13H18O2S/c1-13(2,3)11-6-7-12-10(9-11)5-4-8-16(12,14)15/h6-7,9H,4-5,8H2,1-3H3
InChIKeyCFVXTRKQRSGQTA-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.70
Rot. Bonds

About 6-tert-butyl-3,4-dihydro-2H-thiochromene 1,1-dioxide

6-tert-butyl-3,4-dihydro-2H-thiochromene 1,1-dioxide (PubChem CID 58095516) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 6-tert-butyl-3,4-dihydro-2H-thiochromene 1,1-dioxide.

Molecular Properties

Compound Name6-tert-butyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
PubChem CID58095516
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name6-tert-butyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
SMILESCC(C)(C)c1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C13H18O2S/c1-13(2,3)11-6-7-12-10(9-11)5-4-8-16(12,14)15/h6-7,9H,4-5,8H2,1-3H3
InChIKeyCFVXTRKQRSGQTA-UHFFFAOYSA-N
XLogP2.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3,4-dihydro-2H-thiochromene 1,1-dioxide?
The IUPAC name of 6-tert-butyl-3,4-dihydro-2H-thiochromene 1,1-dioxide (CID 58095516) is 6-tert-butyl-3,4-dihydro-2H-thiochromene 1,1-dioxide.
What is the SMILES notation for 6-tert-butyl-3,4-dihydro-2H-thiochromene 1,1-dioxide?
The canonical SMILES for 6-tert-butyl-3,4-dihydro-2H-thiochromene 1,1-dioxide is CC(C)(C)c1ccc2c(c1)CCCS2(=O)=O.
What is the InChIKey of 6-tert-butyl-3,4-dihydro-2H-thiochromene 1,1-dioxide?
The InChIKey is CFVXTRKQRSGQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-13(2,3)11-6-7-12-10(9-11)5-4-8-16(12,14)15/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 6-tert-butyl-3,4-dihydro-2H-thiochromene 1,1-dioxide?
6-tert-butyl-3,4-dihydro-2H-thiochromene 1,1-dioxide has a molecular weight of 238.35 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3,4-dihydro-2H-thiochromene 1,1-dioxide is sourced from PubChem (CID 58095516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).