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1-butan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine

C10H18N2O2S — CID 152751025

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-butan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine
SMILESCCC(C)S(=O)(=O)C1(N)C=CC=CC1N
InChIInChI=1S/C10H18N2O2S/c1-3-8(2)15(13,14)10(12)7-5-4-6-9(10)11/h4-9H,3,11-12H2,1-2H3
InChIKeyMYGZBAMVZGQDDZ-UHFFFAOYSA-N
MW230.33 g/mol
LogP0.31
Rot. Bonds3

About 1-butan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine

1-butan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine (PubChem CID 152751025) has the molecular formula C10H18N2O2S and a molecular weight of 230.33 g/mol. Its IUPAC name is 1-butan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine.

Molecular Properties

Compound Name1-butan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine
PubChem CID152751025
Molecular FormulaC10H18N2O2S
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC Name1-butan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine
SMILESCCC(C)S(=O)(=O)C1(N)C=CC=CC1N
InChIInChI=1S/C10H18N2O2S/c1-3-8(2)15(13,14)10(12)7-5-4-6-9(10)11/h4-9H,3,11-12H2,1-2H3
InChIKeyMYGZBAMVZGQDDZ-UHFFFAOYSA-N
XLogP0.31
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine?
The IUPAC name of 1-butan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine (CID 152751025) is 1-butan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine.
What is the SMILES notation for 1-butan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine?
The canonical SMILES for 1-butan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine is CCC(C)S(=O)(=O)C1(N)C=CC=CC1N.
What is the InChIKey of 1-butan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine?
The InChIKey is MYGZBAMVZGQDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2S/c1-3-8(2)15(13,14)10(12)7-5-4-6-9(10)11/h4-9H,3,11-12H2,1-2H3.
What are the key properties of 1-butan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine?
1-butan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine has a molecular weight of 230.33 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine is sourced from PubChem (CID 152751025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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