4-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine

C11H19NS — CID 89386906

IUPAC4-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine
SMILESCC1CCC(C2=CCC(N)CC2)S1
InChIInChI=1S/C11H19NS/c1-8-2-7-11(13-8)9-3-5-10(12)6-4-9/h3,8,10-11H,2,4-7,12H2,1H3
InChIKeyXRTRONJXLDFFRZ-UHFFFAOYSA-N
MW197.35 g/mol
LogP2.71
Rot. Bonds1

About 4-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine

4-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine (PubChem CID 89386906) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 4-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine.

Molecular Properties

Compound Name4-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine
PubChem CID89386906
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name4-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine
SMILESCC1CCC(C2=CCC(N)CC2)S1
InChIInChI=1S/C11H19NS/c1-8-2-7-11(13-8)9-3-5-10(12)6-4-9/h3,8,10-11H,2,4-7,12H2,1H3
InChIKeyXRTRONJXLDFFRZ-UHFFFAOYSA-N
XLogP2.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine?
The IUPAC name of 4-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine (CID 89386906) is 4-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine.
What is the SMILES notation for 4-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine?
The canonical SMILES for 4-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine is CC1CCC(C2=CCC(N)CC2)S1.
What is the InChIKey of 4-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine?
The InChIKey is XRTRONJXLDFFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-8-2-7-11(13-8)9-3-5-10(12)6-4-9/h3,8,10-11H,2,4-7,12H2,1H3.
What are the key properties of 4-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine?
4-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine has a molecular weight of 197.35 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine is sourced from PubChem (CID 89386906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).