1-(2-methoxy-5-methylidene-4-sulfanyloxycyclohexa-1,3-dien-1-yl)propan-2-amine

C11H17NO2S — CID 87406793

IUPAC1-(2-methoxy-5-methylidene-4-sulfanyloxycyclohexa-1,3-dien-1-yl)propan-2-amine
SMILESC=C1CC(CC(C)N)=C(OC)C=C1OS
InChIInChI=1S/C11H17NO2S/c1-7-4-9(5-8(2)12)11(13-3)6-10(7)14-15/h6,8,15H,1,4-5,12H2,2-3H3
InChIKeyRXXDADZLVJBDJY-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.33
Rot. Bonds4

About 1-(2-methoxy-5-methylidene-4-sulfanyloxycyclohexa-1,3-dien-1-yl)propan-2-amine

1-(2-methoxy-5-methylidene-4-sulfanyloxycyclohexa-1,3-dien-1-yl)propan-2-amine (PubChem CID 87406793) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylidene-4-sulfanyloxycyclohexa-1,3-dien-1-yl)propan-2-amine.

Molecular Properties

Compound Name1-(2-methoxy-5-methylidene-4-sulfanyloxycyclohexa-1,3-dien-1-yl)propan-2-amine
PubChem CID87406793
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name1-(2-methoxy-5-methylidene-4-sulfanyloxycyclohexa-1,3-dien-1-yl)propan-2-amine
SMILESC=C1CC(CC(C)N)=C(OC)C=C1OS
InChIInChI=1S/C11H17NO2S/c1-7-4-9(5-8(2)12)11(13-3)6-10(7)14-15/h6,8,15H,1,4-5,12H2,2-3H3
InChIKeyRXXDADZLVJBDJY-UHFFFAOYSA-N
XLogP2.33
TPSA44.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(2-methoxy-5-methylidene-4-sulfanyloxycyclohexa-1,3-dien-1-yl)propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylidene-4-sulfanyloxycyclohexa-1,3-dien-1-yl)propan-2-amine?
The IUPAC name of 1-(2-methoxy-5-methylidene-4-sulfanyloxycyclohexa-1,3-dien-1-yl)propan-2-amine (CID 87406793) is 1-(2-methoxy-5-methylidene-4-sulfanyloxycyclohexa-1,3-dien-1-yl)propan-2-amine.
What is the SMILES notation for 1-(2-methoxy-5-methylidene-4-sulfanyloxycyclohexa-1,3-dien-1-yl)propan-2-amine?
The canonical SMILES for 1-(2-methoxy-5-methylidene-4-sulfanyloxycyclohexa-1,3-dien-1-yl)propan-2-amine is C=C1CC(CC(C)N)=C(OC)C=C1OS.
What is the InChIKey of 1-(2-methoxy-5-methylidene-4-sulfanyloxycyclohexa-1,3-dien-1-yl)propan-2-amine?
The InChIKey is RXXDADZLVJBDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-7-4-9(5-8(2)12)11(13-3)6-10(7)14-15/h6,8,15H,1,4-5,12H2,2-3H3.
What are the key properties of 1-(2-methoxy-5-methylidene-4-sulfanyloxycyclohexa-1,3-dien-1-yl)propan-2-amine?
1-(2-methoxy-5-methylidene-4-sulfanyloxycyclohexa-1,3-dien-1-yl)propan-2-amine has a molecular weight of 227.33 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylidene-4-sulfanyloxycyclohexa-1,3-dien-1-yl)propan-2-amine is sourced from PubChem (CID 87406793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).