1-tert-butyl-3-(cyclobutylmethylsulfonylmethyl)cyclobutane

C14H26O2S — CID 158831888

IUPAC1-tert-butyl-3-(cyclobutylmethylsulfonylmethyl)cyclobutane
SMILESCC(C)(C)C1CC(CS(=O)(=O)CC2CCC2)C1
InChIInChI=1S/C14H26O2S/c1-14(2,3)13-7-12(8-13)10-17(15,16)9-11-5-4-6-11/h11-13H,4-10H2,1-3H3
InChIKeyBVWLSRUILIWAOD-UHFFFAOYSA-N
MW258.43 g/mol
LogP3.27
Rot. Bonds4

About 1-tert-butyl-3-(cyclobutylmethylsulfonylmethyl)cyclobutane

1-tert-butyl-3-(cyclobutylmethylsulfonylmethyl)cyclobutane (PubChem CID 158831888) has the molecular formula C14H26O2S and a molecular weight of 258.43 g/mol. Its IUPAC name is 1-tert-butyl-3-(cyclobutylmethylsulfonylmethyl)cyclobutane.

Molecular Properties

Compound Name1-tert-butyl-3-(cyclobutylmethylsulfonylmethyl)cyclobutane
PubChem CID158831888
Molecular FormulaC14H26O2S
Molecular Weight258.43 g/mol
Exact Mass258.17
IUPAC Name1-tert-butyl-3-(cyclobutylmethylsulfonylmethyl)cyclobutane
SMILESCC(C)(C)C1CC(CS(=O)(=O)CC2CCC2)C1
InChIInChI=1S/C14H26O2S/c1-14(2,3)13-7-12(8-13)10-17(15,16)9-11-5-4-6-11/h11-13H,4-10H2,1-3H3
InChIKeyBVWLSRUILIWAOD-UHFFFAOYSA-N
XLogP3.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(cyclobutylmethylsulfonylmethyl)cyclobutane?
The IUPAC name of 1-tert-butyl-3-(cyclobutylmethylsulfonylmethyl)cyclobutane (CID 158831888) is 1-tert-butyl-3-(cyclobutylmethylsulfonylmethyl)cyclobutane.
What is the SMILES notation for 1-tert-butyl-3-(cyclobutylmethylsulfonylmethyl)cyclobutane?
The canonical SMILES for 1-tert-butyl-3-(cyclobutylmethylsulfonylmethyl)cyclobutane is CC(C)(C)C1CC(CS(=O)(=O)CC2CCC2)C1.
What is the InChIKey of 1-tert-butyl-3-(cyclobutylmethylsulfonylmethyl)cyclobutane?
The InChIKey is BVWLSRUILIWAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2S/c1-14(2,3)13-7-12(8-13)10-17(15,16)9-11-5-4-6-11/h11-13H,4-10H2,1-3H3.
What are the key properties of 1-tert-butyl-3-(cyclobutylmethylsulfonylmethyl)cyclobutane?
1-tert-butyl-3-(cyclobutylmethylsulfonylmethyl)cyclobutane has a molecular weight of 258.43 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(cyclobutylmethylsulfonylmethyl)cyclobutane is sourced from PubChem (CID 158831888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).