3-sulfonylcyclohexane-1,2-diamine

C6H12N2O2S — CID 154013602

IUPAC3-sulfonylcyclohexane-1,2-diamine
SMILESNC1CCCC(=S(=O)=O)C1N
InChIInChI=1S/C6H12N2O2S/c7-4-2-1-3-5(6(4)8)11(9)10/h4,6H,1-3,7-8H2
InChIKeyQYQFQIKCVFWOHS-UHFFFAOYSA-N
MW176.24 g/mol
LogP-1.12
Rot. Bonds

About 3-sulfonylcyclohexane-1,2-diamine

3-sulfonylcyclohexane-1,2-diamine (PubChem CID 154013602) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 3-sulfonylcyclohexane-1,2-diamine.

Molecular Properties

Compound Name3-sulfonylcyclohexane-1,2-diamine
PubChem CID154013602
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC Name3-sulfonylcyclohexane-1,2-diamine
SMILESNC1CCCC(=S(=O)=O)C1N
InChIInChI=1S/C6H12N2O2S/c7-4-2-1-3-5(6(4)8)11(9)10/h4,6H,1-3,7-8H2
InChIKeyQYQFQIKCVFWOHS-UHFFFAOYSA-N
XLogP-1.12
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-sulfonylcyclopentane-1-carboxamide
CID 154127806
2-sulfonylcyclohexane-1-carboxylic acid
CID 141192020
(2R,3R,4S)-4-amino-2,3-dihydroxycycloheptan-1-one
CID 101424794
2-sulfonylbicyclo[3.1.0]hexane
CID 139820878
2-ethylsulfinylcyclododecan-1-amine
CID 64653771
platinum;trans-(1R,2R)-cyclopentane-1,2-diamine
CID 87290141
trans-(1S,2S)-cycloundecane-1,2-diamine
CID 139815756
cis-(1R,2S)-cyclopentane-1,2-diamine;dihydrochloride
CID 66730598
(9R,9aR)-9-amino-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 162397801
2-benzylsulfinylcyclohexan-1-amine
CID 64660290
cis-(1S,2R)-2-iodocyclopentan-1-amine
CID 90228959
dioxidanium;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine
CID 59971329

Frequently Asked Questions

What is the IUPAC name of 3-sulfonylcyclohexane-1,2-diamine?
The IUPAC name of 3-sulfonylcyclohexane-1,2-diamine (CID 154013602) is 3-sulfonylcyclohexane-1,2-diamine.
What is the SMILES notation for 3-sulfonylcyclohexane-1,2-diamine?
The canonical SMILES for 3-sulfonylcyclohexane-1,2-diamine is NC1CCCC(=S(=O)=O)C1N.
What is the InChIKey of 3-sulfonylcyclohexane-1,2-diamine?
The InChIKey is QYQFQIKCVFWOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S/c7-4-2-1-3-5(6(4)8)11(9)10/h4,6H,1-3,7-8H2.
What are the key properties of 3-sulfonylcyclohexane-1,2-diamine?
3-sulfonylcyclohexane-1,2-diamine has a molecular weight of 176.24 g/mol, XLogP of -1.12, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfonylcyclohexane-1,2-diamine is sourced from PubChem (CID 154013602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).