(3Z)-5-methyl-5-methylsulfonylhexa-1,3-diene-2,4-diamine

C8H16N2O2S — CID 88582866

IUPAC(3Z)-5-methyl-5-methylsulfonylhexa-1,3-diene-2,4-diamine
SMILESC=C(N)/C=C(\N)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C8H16N2O2S/c1-6(9)5-7(10)8(2,3)13(4,11)12/h5H,1,9-10H2,2-4H3/b7-5-
InChIKeyWSDLAXMBICVVGE-ALCCZGGFSA-N
MW204.29 g/mol
LogP0.12
Rot. Bonds3

About (3Z)-5-methyl-5-methylsulfonylhexa-1,3-diene-2,4-diamine

(3Z)-5-methyl-5-methylsulfonylhexa-1,3-diene-2,4-diamine (PubChem CID 88582866) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is (3Z)-5-methyl-5-methylsulfonylhexa-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name(3Z)-5-methyl-5-methylsulfonylhexa-1,3-diene-2,4-diamine
PubChem CID88582866
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Name(3Z)-5-methyl-5-methylsulfonylhexa-1,3-diene-2,4-diamine
SMILESC=C(N)/C=C(\N)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C8H16N2O2S/c1-6(9)5-7(10)8(2,3)13(4,11)12/h5H,1,9-10H2,2-4H3/b7-5-
InChIKeyWSDLAXMBICVVGE-ALCCZGGFSA-N
XLogP0.12
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-methyl-5-methylsulfonylhexa-1,3-diene-2,4-diamine?
The IUPAC name of (3Z)-5-methyl-5-methylsulfonylhexa-1,3-diene-2,4-diamine (CID 88582866) is (3Z)-5-methyl-5-methylsulfonylhexa-1,3-diene-2,4-diamine.
What is the SMILES notation for (3Z)-5-methyl-5-methylsulfonylhexa-1,3-diene-2,4-diamine?
The canonical SMILES for (3Z)-5-methyl-5-methylsulfonylhexa-1,3-diene-2,4-diamine is C=C(N)/C=C(\N)C(C)(C)S(C)(=O)=O.
What is the InChIKey of (3Z)-5-methyl-5-methylsulfonylhexa-1,3-diene-2,4-diamine?
The InChIKey is WSDLAXMBICVVGE-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-6(9)5-7(10)8(2,3)13(4,11)12/h5H,1,9-10H2,2-4H3/b7-5-.
What are the key properties of (3Z)-5-methyl-5-methylsulfonylhexa-1,3-diene-2,4-diamine?
(3Z)-5-methyl-5-methylsulfonylhexa-1,3-diene-2,4-diamine has a molecular weight of 204.29 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-methyl-5-methylsulfonylhexa-1,3-diene-2,4-diamine is sourced from PubChem (CID 88582866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).