(6R)-6-methyl-3-methylsulfonylcyclohexa-1,3-dien-1-amine

C8H13NO2S — CID 89301934

IUPAC(6R)-6-methyl-3-methylsulfonylcyclohexa-1,3-dien-1-amine
SMILESC[C@@H]1CC=C(S(C)(=O)=O)C=C1N
InChIInChI=1S/C8H13NO2S/c1-6-3-4-7(5-8(6)9)12(2,10)11/h4-6H,3,9H2,1-2H3/t6-/m1/s1
InChIKeyHBESJDBUFBMHNK-ZCFIWIBFSA-N
MW187.26 g/mol
LogP0.80
Rot. Bonds1

About (6R)-6-methyl-3-methylsulfonylcyclohexa-1,3-dien-1-amine

(6R)-6-methyl-3-methylsulfonylcyclohexa-1,3-dien-1-amine (PubChem CID 89301934) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is (6R)-6-methyl-3-methylsulfonylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name(6R)-6-methyl-3-methylsulfonylcyclohexa-1,3-dien-1-amine
PubChem CID89301934
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name(6R)-6-methyl-3-methylsulfonylcyclohexa-1,3-dien-1-amine
SMILESC[C@@H]1CC=C(S(C)(=O)=O)C=C1N
InChIInChI=1S/C8H13NO2S/c1-6-3-4-7(5-8(6)9)12(2,10)11/h4-6H,3,9H2,1-2H3/t6-/m1/s1
InChIKeyHBESJDBUFBMHNK-ZCFIWIBFSA-N
XLogP0.80
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-methyl-3-methylsulfonylcyclohexa-1,3-dien-1-amine?
The IUPAC name of (6R)-6-methyl-3-methylsulfonylcyclohexa-1,3-dien-1-amine (CID 89301934) is (6R)-6-methyl-3-methylsulfonylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for (6R)-6-methyl-3-methylsulfonylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for (6R)-6-methyl-3-methylsulfonylcyclohexa-1,3-dien-1-amine is C[C@@H]1CC=C(S(C)(=O)=O)C=C1N.
What is the InChIKey of (6R)-6-methyl-3-methylsulfonylcyclohexa-1,3-dien-1-amine?
The InChIKey is HBESJDBUFBMHNK-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-6-3-4-7(5-8(6)9)12(2,10)11/h4-6H,3,9H2,1-2H3/t6-/m1/s1.
What are the key properties of (6R)-6-methyl-3-methylsulfonylcyclohexa-1,3-dien-1-amine?
(6R)-6-methyl-3-methylsulfonylcyclohexa-1,3-dien-1-amine has a molecular weight of 187.26 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-methyl-3-methylsulfonylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 89301934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).