6-tert-butyl-2H-thiochromene

C13H16S — CID 162413259

IUPAC6-tert-butyl-2H-thiochromene
SMILESCC(C)(C)c1ccc2c(c1)C=CCS2
InChIInChI=1S/C13H16S/c1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12/h4-7,9H,8H2,1-3H3
InChIKeyJHHMIOHDYOTTRZ-UHFFFAOYSA-N
MW204.34 g/mol
LogP4.10
Rot. Bonds

About 6-tert-butyl-2H-thiochromene

6-tert-butyl-2H-thiochromene (PubChem CID 162413259) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is 6-tert-butyl-2H-thiochromene.

Molecular Properties

Compound Name6-tert-butyl-2H-thiochromene
PubChem CID162413259
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Name6-tert-butyl-2H-thiochromene
SMILESCC(C)(C)c1ccc2c(c1)C=CCS2
InChIInChI=1S/C13H16S/c1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12/h4-7,9H,8H2,1-3H3
InChIKeyJHHMIOHDYOTTRZ-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2H-thiochromene?
The IUPAC name of 6-tert-butyl-2H-thiochromene (CID 162413259) is 6-tert-butyl-2H-thiochromene.
What is the SMILES notation for 6-tert-butyl-2H-thiochromene?
The canonical SMILES for 6-tert-butyl-2H-thiochromene is CC(C)(C)c1ccc2c(c1)C=CCS2.
What is the InChIKey of 6-tert-butyl-2H-thiochromene?
The InChIKey is JHHMIOHDYOTTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16S/c1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12/h4-7,9H,8H2,1-3H3.
What are the key properties of 6-tert-butyl-2H-thiochromene?
6-tert-butyl-2H-thiochromene has a molecular weight of 204.34 g/mol, XLogP of 4.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2H-thiochromene is sourced from PubChem (CID 162413259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).