4-(2,2,4-trimethyl-1,1-dioxo-3H-thiochromen-4-yl)phenol

C18H20O3S — CID 602502

IUPAC4-(2,2,4-trimethyl-1,1-dioxo-3H-thiochromen-4-yl)phenol
SMILESCC1(c2ccc(O)cc2)CC(C)(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C18H20O3S/c1-17(2)12-18(3,13-8-10-14(19)11-9-13)15-6-4-5-7-16(15)22(17,20)21/h4-11,19H,12H2,1-3H3
InChIKeyVLIAJWALVLQDKA-UHFFFAOYSA-N
MW316.42 g/mol
LogP3.65
Rot. Bonds1

About 4-(2,2,4-trimethyl-1,1-dioxo-3H-thiochromen-4-yl)phenol

4-(2,2,4-trimethyl-1,1-dioxo-3H-thiochromen-4-yl)phenol (PubChem CID 602502) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 4-(2,2,4-trimethyl-1,1-dioxo-3H-thiochromen-4-yl)phenol.

Molecular Properties

Compound Name4-(2,2,4-trimethyl-1,1-dioxo-3H-thiochromen-4-yl)phenol
PubChem CID602502
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name4-(2,2,4-trimethyl-1,1-dioxo-3H-thiochromen-4-yl)phenol
SMILESCC1(c2ccc(O)cc2)CC(C)(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C18H20O3S/c1-17(2)12-18(3,13-8-10-14(19)11-9-13)15-6-4-5-7-16(15)22(17,20)21/h4-11,19H,12H2,1-3H3
InChIKeyVLIAJWALVLQDKA-UHFFFAOYSA-N
XLogP3.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2'-Thiobis(4-(1,1,3,3-tetramethylbutyl)phenol)
CID 76798
Di(2-hydroxy-5-tert-butylphenyl) sulfide
CID 220303
Phenol, 2,2'-sulfonylbis[4-(1,1,3,3-tetramethylbutyl)-
CID 84923
(3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepine-4,8-diol
CID 11581857
4,4'-Sulfonylbis(6-(tert-butyl)-M-cresol)
CID 4522662
4-(2-(4-(Methylsulfonyl)phenyl)-1-phenylbut-1-enyl)phenol
CID 11485761
3-(4-Methylsulfonylphenyl)-4-phenylphenol
CID 15871996
2,2'-Thiobis(4-tert-pentylphenol)
CID 66813
CID 11599722
CID 11599722
4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonyl fluoride
CID 12711818
6-Ethyl-5-phenylbenzo[b][1]benzothiepin-2-ol
CID 13154023
4-(2-(4-(Methylsulfonyl)phenyl)-1-phenylhex-1-enyl)phenol
CID 49864393

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,4-trimethyl-1,1-dioxo-3H-thiochromen-4-yl)phenol?
The IUPAC name of 4-(2,2,4-trimethyl-1,1-dioxo-3H-thiochromen-4-yl)phenol (CID 602502) is 4-(2,2,4-trimethyl-1,1-dioxo-3H-thiochromen-4-yl)phenol.
What is the SMILES notation for 4-(2,2,4-trimethyl-1,1-dioxo-3H-thiochromen-4-yl)phenol?
The canonical SMILES for 4-(2,2,4-trimethyl-1,1-dioxo-3H-thiochromen-4-yl)phenol is CC1(c2ccc(O)cc2)CC(C)(C)S(=O)(=O)c2ccccc21.
What is the InChIKey of 4-(2,2,4-trimethyl-1,1-dioxo-3H-thiochromen-4-yl)phenol?
The InChIKey is VLIAJWALVLQDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-17(2)12-18(3,13-8-10-14(19)11-9-13)15-6-4-5-7-16(15)22(17,20)21/h4-11,19H,12H2,1-3H3.
What are the key properties of 4-(2,2,4-trimethyl-1,1-dioxo-3H-thiochromen-4-yl)phenol?
4-(2,2,4-trimethyl-1,1-dioxo-3H-thiochromen-4-yl)phenol has a molecular weight of 316.42 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,4-trimethyl-1,1-dioxo-3H-thiochromen-4-yl)phenol is sourced from PubChem (CID 602502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).