2,3-di(propan-2-yl)-2H-benzo[g]thiochromene 1-oxide

C19H22OS — CID 141094875

IUPAC2,3-di(propan-2-yl)-2H-benzo[g]thiochromene 1-oxide
SMILESCC(C)C1=Cc2cc3ccccc3cc2S(=O)C1C(C)C
InChIInChI=1S/C19H22OS/c1-12(2)17-10-16-9-14-7-5-6-8-15(14)11-18(16)21(20)19(17)13(3)4/h5-13,19H,1-4H3
InChIKeyCGXORKIAFRMGMN-UHFFFAOYSA-N
MW298.45 g/mol
LogP5.03
Rot. Bonds2

About 2,3-di(propan-2-yl)-2H-benzo[g]thiochromene 1-oxide

2,3-di(propan-2-yl)-2H-benzo[g]thiochromene 1-oxide (PubChem CID 141094875) has the molecular formula C19H22OS and a molecular weight of 298.45 g/mol. Its IUPAC name is 2,3-di(propan-2-yl)-2H-benzo[g]thiochromene 1-oxide.

Molecular Properties

Compound Name2,3-di(propan-2-yl)-2H-benzo[g]thiochromene 1-oxide
PubChem CID141094875
Molecular FormulaC19H22OS
Molecular Weight298.45 g/mol
Exact Mass298.14
IUPAC Name2,3-di(propan-2-yl)-2H-benzo[g]thiochromene 1-oxide
SMILESCC(C)C1=Cc2cc3ccccc3cc2S(=O)C1C(C)C
InChIInChI=1S/C19H22OS/c1-12(2)17-10-16-9-14-7-5-6-8-15(14)11-18(16)21(20)19(17)13(3)4/h5-13,19H,1-4H3
InChIKeyCGXORKIAFRMGMN-UHFFFAOYSA-N
XLogP5.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.45
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-1-oxo-2H-benzo[g]thiochromen-2-ol
CID 141069567
3-methyl-1-oxo-N-propan-2-yl-2H-benzo[g]thiochromen-2-amine
CID 141442347
2-phenyl-2H-benzo[g]thiochromene 1-oxide
CID 178076131
2,4-dichloro-2H-benzo[g]thiochromene 1-oxide
CID 141060514
anthracene;2-methylpropane
CID 142471530
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CID 159079166
lithium anthracene
CID 22662646
(2S)-2-hydroxy-1-naphthalen-2-ylpropan-1-one
CID 10130388
benzene;ethane;bis(2-methylpropane);naphthalene
CID 159562136
naphthalene;bis(1,3,5-trimethylbenzene)
CID 158615214
2-propan-2-ylbenzo[g]thiochromene 1-oxide
CID 141455578
ethane;2-propan-2-ylnaphthalene
CID 142226111

Frequently Asked Questions

What is the IUPAC name of 2,3-di(propan-2-yl)-2H-benzo[g]thiochromene 1-oxide?
The IUPAC name of 2,3-di(propan-2-yl)-2H-benzo[g]thiochromene 1-oxide (CID 141094875) is 2,3-di(propan-2-yl)-2H-benzo[g]thiochromene 1-oxide.
What is the SMILES notation for 2,3-di(propan-2-yl)-2H-benzo[g]thiochromene 1-oxide?
The canonical SMILES for 2,3-di(propan-2-yl)-2H-benzo[g]thiochromene 1-oxide is CC(C)C1=Cc2cc3ccccc3cc2S(=O)C1C(C)C.
What is the InChIKey of 2,3-di(propan-2-yl)-2H-benzo[g]thiochromene 1-oxide?
The InChIKey is CGXORKIAFRMGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22OS/c1-12(2)17-10-16-9-14-7-5-6-8-15(14)11-18(16)21(20)19(17)13(3)4/h5-13,19H,1-4H3.
What are the key properties of 2,3-di(propan-2-yl)-2H-benzo[g]thiochromene 1-oxide?
2,3-di(propan-2-yl)-2H-benzo[g]thiochromene 1-oxide has a molecular weight of 298.45 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(propan-2-yl)-2H-benzo[g]thiochromene 1-oxide is sourced from PubChem (CID 141094875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).