1,2-bis(butylsulfonyl)-3,3-dimethylbutane

C14H30O4S2 — CID 2830962

IUPAC1,2-bis(butylsulfonyl)-3,3-dimethylbutane
SMILESCCCCS(=O)(=O)CC(C(C)(C)C)S(=O)(=O)CCCC
InChIInChI=1S/C14H30O4S2/c1-6-8-10-19(15,16)12-13(14(3,4)5)20(17,18)11-9-7-2/h13H,6-12H2,1-5H3
InChIKeyHRECHQFQDJDQQL-UHFFFAOYSA-N
MW326.52 g/mol
LogP2.83
Rot. Bonds9

About 1,2-bis(butylsulfonyl)-3,3-dimethylbutane

1,2-bis(butylsulfonyl)-3,3-dimethylbutane (PubChem CID 2830962) has the molecular formula C14H30O4S2 and a molecular weight of 326.52 g/mol. Its IUPAC name is 1,2-bis(butylsulfonyl)-3,3-dimethylbutane.

Molecular Properties

Compound Name1,2-bis(butylsulfonyl)-3,3-dimethylbutane
PubChem CID2830962
Molecular FormulaC14H30O4S2
Molecular Weight326.52 g/mol
Exact Mass326.16
IUPAC Name1,2-bis(butylsulfonyl)-3,3-dimethylbutane
SMILESCCCCS(=O)(=O)CC(C(C)(C)C)S(=O)(=O)CCCC
InChIInChI=1S/C14H30O4S2/c1-6-8-10-19(15,16)12-13(14(3,4)5)20(17,18)11-9-7-2/h13H,6-12H2,1-5H3
InChIKeyHRECHQFQDJDQQL-UHFFFAOYSA-N
XLogP2.83
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.52
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,2-bis(butylsulfonyl)-3,3-dimethylbutane 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 1,2-bis(butylsulfonyl)-3,3-dimethylbutane?
The IUPAC name of 1,2-bis(butylsulfonyl)-3,3-dimethylbutane (CID 2830962) is 1,2-bis(butylsulfonyl)-3,3-dimethylbutane.
What is the SMILES notation for 1,2-bis(butylsulfonyl)-3,3-dimethylbutane?
The canonical SMILES for 1,2-bis(butylsulfonyl)-3,3-dimethylbutane is CCCCS(=O)(=O)CC(C(C)(C)C)S(=O)(=O)CCCC.
What is the InChIKey of 1,2-bis(butylsulfonyl)-3,3-dimethylbutane?
The InChIKey is HRECHQFQDJDQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O4S2/c1-6-8-10-19(15,16)12-13(14(3,4)5)20(17,18)11-9-7-2/h13H,6-12H2,1-5H3.
What are the key properties of 1,2-bis(butylsulfonyl)-3,3-dimethylbutane?
1,2-bis(butylsulfonyl)-3,3-dimethylbutane has a molecular weight of 326.52 g/mol, XLogP of 2.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(butylsulfonyl)-3,3-dimethylbutane is sourced from PubChem (CID 2830962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).