1-N,1-N-dimethyl-4-methylsulfonylbutane-1,2-diamine

C7H18N2O2S — CID 79093869

IUPAC1-N,1-N-dimethyl-4-methylsulfonylbutane-1,2-diamine
SMILESCN(C)CC(N)CCS(C)(=O)=O
InChIInChI=1S/C7H18N2O2S/c1-9(2)6-7(8)4-5-12(3,10)11/h7H,4-6,8H2,1-3H3
InChIKeyMXYHBSYHNGNQSP-UHFFFAOYSA-N
MW194.30 g/mol
LogP-0.69
Rot. Bonds5

About 1-N,1-N-dimethyl-4-methylsulfonylbutane-1,2-diamine

1-N,1-N-dimethyl-4-methylsulfonylbutane-1,2-diamine (PubChem CID 79093869) has the molecular formula C7H18N2O2S and a molecular weight of 194.30 g/mol. Its IUPAC name is 1-N,1-N-dimethyl-4-methylsulfonylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N-dimethyl-4-methylsulfonylbutane-1,2-diamine
PubChem CID79093869
Molecular FormulaC7H18N2O2S
Molecular Weight194.30 g/mol
Exact Mass194.11
IUPAC Name1-N,1-N-dimethyl-4-methylsulfonylbutane-1,2-diamine
SMILESCN(C)CC(N)CCS(C)(=O)=O
InChIInChI=1S/C7H18N2O2S/c1-9(2)6-7(8)4-5-12(3,10)11/h7H,4-6,8H2,1-3H3
InChIKeyMXYHBSYHNGNQSP-UHFFFAOYSA-N
XLogP-0.69
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-dimethyl-4-methylsulfonylbutane-1,2-diamine?
The IUPAC name of 1-N,1-N-dimethyl-4-methylsulfonylbutane-1,2-diamine (CID 79093869) is 1-N,1-N-dimethyl-4-methylsulfonylbutane-1,2-diamine.
What is the SMILES notation for 1-N,1-N-dimethyl-4-methylsulfonylbutane-1,2-diamine?
The canonical SMILES for 1-N,1-N-dimethyl-4-methylsulfonylbutane-1,2-diamine is CN(C)CC(N)CCS(C)(=O)=O.
What is the InChIKey of 1-N,1-N-dimethyl-4-methylsulfonylbutane-1,2-diamine?
The InChIKey is MXYHBSYHNGNQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O2S/c1-9(2)6-7(8)4-5-12(3,10)11/h7H,4-6,8H2,1-3H3.
What are the key properties of 1-N,1-N-dimethyl-4-methylsulfonylbutane-1,2-diamine?
1-N,1-N-dimethyl-4-methylsulfonylbutane-1,2-diamine has a molecular weight of 194.30 g/mol, XLogP of -0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-dimethyl-4-methylsulfonylbutane-1,2-diamine is sourced from PubChem (CID 79093869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).