4-prop-2-enylsulfonylcyclohexa-1,3-dien-1-amine

C9H13NO2S — CID 143475769

IUPAC4-prop-2-enylsulfonylcyclohexa-1,3-dien-1-amine
SMILESC=CCS(=O)(=O)C1=CC=C(N)CC1
InChIInChI=1S/C9H13NO2S/c1-2-7-13(11,12)9-5-3-8(10)4-6-9/h2-3,5H,1,4,6-7,10H2
InChIKeySYDZOBHVRIGDEB-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.11
Rot. Bonds3

About 4-prop-2-enylsulfonylcyclohexa-1,3-dien-1-amine

4-prop-2-enylsulfonylcyclohexa-1,3-dien-1-amine (PubChem CID 143475769) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 4-prop-2-enylsulfonylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-prop-2-enylsulfonylcyclohexa-1,3-dien-1-amine
PubChem CID143475769
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name4-prop-2-enylsulfonylcyclohexa-1,3-dien-1-amine
SMILESC=CCS(=O)(=O)C1=CC=C(N)CC1
InChIInChI=1S/C9H13NO2S/c1-2-7-13(11,12)9-5-3-8(10)4-6-9/h2-3,5H,1,4,6-7,10H2
InChIKeySYDZOBHVRIGDEB-UHFFFAOYSA-N
XLogP1.11
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-dioxo-8aH-thiochromen-4-amine
CID 20190909
N-cyclohexa-1,5-dien-1-ylethanesulfonamide
CID 22261328
2-Propan-2-ylsulfonylcyclohexa-1,5-dien-1-amine
CID 68209701
4-Cyclopropylsulfonylcyclohexa-1,5-dien-1-amine
CID 89050854
6-Cyclopropylsulfonylcyclohexa-1,3-dien-1-amine
CID 89076318
3-Methyl-4-methylsulfonylcyclohexa-1,5-dien-1-amine
CID 89166794
3-Cyclopropylsulfinylcyclohexa-1,3-dien-1-amine
CID 89191375
5-(Methylsulfonylmethyl)cyclohexa-1,5-dien-1-amine
CID 89234468
3-(Methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine
CID 89259758
5-(Methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine
CID 89259851
(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

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enylsulfonylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-prop-2-enylsulfonylcyclohexa-1,3-dien-1-amine (CID 143475769) is 4-prop-2-enylsulfonylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-prop-2-enylsulfonylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-prop-2-enylsulfonylcyclohexa-1,3-dien-1-amine is C=CCS(=O)(=O)C1=CC=C(N)CC1.
What is the InChIKey of 4-prop-2-enylsulfonylcyclohexa-1,3-dien-1-amine?
The InChIKey is SYDZOBHVRIGDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-2-7-13(11,12)9-5-3-8(10)4-6-9/h2-3,5H,1,4,6-7,10H2.
What are the key properties of 4-prop-2-enylsulfonylcyclohexa-1,3-dien-1-amine?
4-prop-2-enylsulfonylcyclohexa-1,3-dien-1-amine has a molecular weight of 199.28 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enylsulfonylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 143475769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).