1-tert-butyl-4-methylsulfonyl-1H-indene

C14H18O2S — CID 165372031

IUPAC1-tert-butyl-4-methylsulfonyl-1H-indene
SMILESCC(C)(C)C1C=Cc2c1cccc2S(C)(=O)=O
InChIInChI=1S/C14H18O2S/c1-14(2,3)12-9-8-11-10(12)6-5-7-13(11)17(4,15)16/h5-9,12H,1-4H3
InChIKeyXGNVRLVTSIYGRA-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.25
Rot. Bonds1

About 1-tert-butyl-4-methylsulfonyl-1H-indene

1-tert-butyl-4-methylsulfonyl-1H-indene (PubChem CID 165372031) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 1-tert-butyl-4-methylsulfonyl-1H-indene.

Molecular Properties

Compound Name1-tert-butyl-4-methylsulfonyl-1H-indene
PubChem CID165372031
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name1-tert-butyl-4-methylsulfonyl-1H-indene
SMILESCC(C)(C)C1C=Cc2c1cccc2S(C)(=O)=O
InChIInChI=1S/C14H18O2S/c1-14(2,3)12-9-8-11-10(12)6-5-7-13(11)17(4,15)16/h5-9,12H,1-4H3
InChIKeyXGNVRLVTSIYGRA-UHFFFAOYSA-N
XLogP3.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-tert-butyl-4-methylsulfonyl-1H-indene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylsulfonyl-1H-indene?
The IUPAC name of 1-tert-butyl-4-methylsulfonyl-1H-indene (CID 165372031) is 1-tert-butyl-4-methylsulfonyl-1H-indene.
What is the SMILES notation for 1-tert-butyl-4-methylsulfonyl-1H-indene?
The canonical SMILES for 1-tert-butyl-4-methylsulfonyl-1H-indene is CC(C)(C)C1C=Cc2c1cccc2S(C)(=O)=O.
What is the InChIKey of 1-tert-butyl-4-methylsulfonyl-1H-indene?
The InChIKey is XGNVRLVTSIYGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-14(2,3)12-9-8-11-10(12)6-5-7-13(11)17(4,15)16/h5-9,12H,1-4H3.
What are the key properties of 1-tert-butyl-4-methylsulfonyl-1H-indene?
1-tert-butyl-4-methylsulfonyl-1H-indene has a molecular weight of 250.36 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylsulfonyl-1H-indene is sourced from PubChem (CID 165372031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).