4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide

C13H17FO2S — CID 118329340

IUPAC4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide
SMILESCC(C)(C)C1CCS(=O)(=O)c2cc(F)ccc21
InChIInChI=1S/C13H17FO2S/c1-13(2,3)11-6-7-17(15,16)12-8-9(14)4-5-10(11)12/h4-5,8,11H,6-7H2,1-3H3
InChIKeyVOKSWGIKYPUKRC-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.13
Rot. Bonds

About 4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide

4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide (PubChem CID 118329340) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide.

Molecular Properties

Compound Name4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide
PubChem CID118329340
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Name4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide
SMILESCC(C)(C)C1CCS(=O)(=O)c2cc(F)ccc21
InChIInChI=1S/C13H17FO2S/c1-13(2,3)11-6-7-17(15,16)12-8-9(14)4-5-10(11)12/h4-5,8,11H,6-7H2,1-3H3
InChIKeyVOKSWGIKYPUKRC-UHFFFAOYSA-N
XLogP3.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-fluoro-4-(2-methylpentan-2-yl)-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 137434693
4-tert-butyl-7-(4-tert-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 130426365
4-tert-butyl-6-(4-tert-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 130178605
1-tert-butyl-6-fluoro-1,2,3,4-tetrahydronaphthalene
CID 134573314
8-fluoro-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
CID 102972259
(4R)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 28947359
6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxylic acid
CID 84704436
3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-2,2-dimethylpropanamide
CID 104925276
4-cyclopropyl-7-(4-fluorophenoxy)-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 67374964
2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]cyclohexan-1-ol
CID 62360131
2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117202013
6-fluoro-N-(4-methylpentan-2-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43440318

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide?
The IUPAC name of 4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide (CID 118329340) is 4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide.
What is the SMILES notation for 4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide?
The canonical SMILES for 4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide is CC(C)(C)C1CCS(=O)(=O)c2cc(F)ccc21.
What is the InChIKey of 4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide?
The InChIKey is VOKSWGIKYPUKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S/c1-13(2,3)11-6-7-17(15,16)12-8-9(14)4-5-10(11)12/h4-5,8,11H,6-7H2,1-3H3.
What are the key properties of 4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide?
4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide has a molecular weight of 256.34 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide is sourced from PubChem (CID 118329340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).