3-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine

C8H13NO2S — CID 89259758

IUPAC3-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine
SMILESCS(=O)(=O)CC1=CCCC(N)=C1
InChIInChI=1S/C8H13NO2S/c1-12(10,11)6-7-3-2-4-8(9)5-7/h3,5H,2,4,6,9H2,1H3
InChIKeyBZUJMPARESQHGI-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.59
Rot. Bonds2

About 3-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine

3-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine (PubChem CID 89259758) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 3-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name3-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine
PubChem CID89259758
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name3-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine
SMILESCS(=O)(=O)CC1=CCCC(N)=C1
InChIInChI=1S/C8H13NO2S/c1-12(10,11)6-7-3-2-4-8(9)5-7/h3,5H,2,4,6,9H2,1H3
InChIKeyBZUJMPARESQHGI-UHFFFAOYSA-N
XLogP0.59
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine?
The IUPAC name of 3-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine (CID 89259758) is 3-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 3-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 3-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine is CS(=O)(=O)CC1=CCCC(N)=C1.
What is the InChIKey of 3-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine?
The InChIKey is BZUJMPARESQHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-12(10,11)6-7-3-2-4-8(9)5-7/h3,5H,2,4,6,9H2,1H3.
What are the key properties of 3-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine?
3-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine has a molecular weight of 187.26 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 89259758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).