1-tert-butyl-1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentane

C18H36O3S — CID 157266587

IUPAC1-tert-butyl-1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentane
SMILESCC(C)(C)COCCCS(=O)(=O)CC1(C(C)(C)C)CCCC1
InChIInChI=1S/C18H36O3S/c1-16(2,3)14-21-12-9-13-22(19,20)15-18(17(4,5)6)10-7-8-11-18/h7-15H2,1-6H3
InChIKeyUBJDPZMRRUGTOU-UHFFFAOYSA-N
MW332.55 g/mol
LogP4.46
Rot. Bonds7

About 1-tert-butyl-1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentane

1-tert-butyl-1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentane (PubChem CID 157266587) has the molecular formula C18H36O3S and a molecular weight of 332.55 g/mol. Its IUPAC name is 1-tert-butyl-1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentane.

Molecular Properties

Compound Name1-tert-butyl-1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentane
PubChem CID157266587
Molecular FormulaC18H36O3S
Molecular Weight332.55 g/mol
Exact Mass332.24
IUPAC Name1-tert-butyl-1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentane
SMILESCC(C)(C)COCCCS(=O)(=O)CC1(C(C)(C)C)CCCC1
InChIInChI=1S/C18H36O3S/c1-16(2,3)14-21-12-9-13-22(19,20)15-18(17(4,5)6)10-7-8-11-18/h7-15H2,1-6H3
InChIKeyUBJDPZMRRUGTOU-UHFFFAOYSA-N
XLogP4.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.55
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-tert-butyl-1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentane 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

[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]cyclopropane
CID 158534059
3-[3-(2,2-Dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane
CID 158851341
(3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane
CID 158851342
[1-[3-(2,2-Dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]cyclopropane
CID 158851344
3-[3-(2,2-Dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane
CID 158851346
(3S)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane
CID 158851347
(3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane
CID 158872260
3-[3-(2,2-Dimethylpropoxy)propylsulfonylmethyl]-3-ethyl-2,2-dimethylpentane
CID 158872263

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentane?
The IUPAC name of 1-tert-butyl-1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentane (CID 157266587) is 1-tert-butyl-1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentane.
What is the SMILES notation for 1-tert-butyl-1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentane?
The canonical SMILES for 1-tert-butyl-1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentane is CC(C)(C)COCCCS(=O)(=O)CC1(C(C)(C)C)CCCC1.
What is the InChIKey of 1-tert-butyl-1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentane?
The InChIKey is UBJDPZMRRUGTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3S/c1-16(2,3)14-21-12-9-13-22(19,20)15-18(17(4,5)6)10-7-8-11-18/h7-15H2,1-6H3.
What are the key properties of 1-tert-butyl-1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentane?
1-tert-butyl-1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentane has a molecular weight of 332.55 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentane is sourced from PubChem (CID 157266587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).