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

C8H13NO2S — CID 89259851

IUPAC5-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine
SMILESCS(=O)(=O)CC1C=CC=C(N)C1
InChIInChI=1S/C8H13NO2S/c1-12(10,11)6-7-3-2-4-8(9)5-7/h2-4,7H,5-6,9H2,1H3
InChIKeySDSNTVIXRAJXSN-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.45
Rot. Bonds2

About 5-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine

5-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine (PubChem CID 89259851) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 5-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name5-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine
PubChem CID89259851
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name5-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine
SMILESCS(=O)(=O)CC1C=CC=C(N)C1
InChIInChI=1S/C8H13NO2S/c1-12(10,11)6-7-3-2-4-8(9)5-7/h2-4,7H,5-6,9H2,1H3
InChIKeySDSNTVIXRAJXSN-UHFFFAOYSA-N
XLogP0.45
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 ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Amino-6-methylcyclohexa-2,4-diene-1-sulfonamide
CID 58128730
1-(5-aminocyclohexa-2,4-dien-1-yl)-N-methylmethanesulfonamide
CID 67891811
2-Propan-2-ylsulfonylcyclohexa-1,5-dien-1-amine
CID 68209701
5-Amino-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 88803160
6-Cyclopropylsulfonylcyclohexa-1,3-dien-1-amine
CID 89076318
3-Methyl-4-methylsulfonylcyclohexa-1,5-dien-1-amine
CID 89166794
5-(Methylsulfonylmethyl)cyclohexa-1,5-dien-1-amine
CID 89234468
3-(Methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine
CID 89259758
(6R)-6-methyl-3-methylsulfonylcyclohexa-1,3-dien-1-amine
CID 89301934
4-Cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-dien-1-amine
CID 130420405
5-(5-Amino-1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-5,6-dimethylcyclohexa-1,3-dien-1-amine
CID 141441513
4-Prop-2-enylsulfonylcyclohexa-1,3-dien-1-amine
CID 143475769

Frequently Asked Questions

What is the IUPAC name of 5-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine?
The IUPAC name of 5-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine (CID 89259851) is 5-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 5-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 5-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine is CS(=O)(=O)CC1C=CC=C(N)C1.
What is the InChIKey of 5-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine?
The InChIKey is SDSNTVIXRAJXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-12(10,11)6-7-3-2-4-8(9)5-7/h2-4,7H,5-6,9H2,1H3.
What are the key properties of 5-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine?
5-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine has a molecular weight of 187.26 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 89259851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).