methanamine;5-(4-sulfanylcyclohexyl)hex-5-en-2-one

C13H25NOS — CID 142542101

IUPACmethanamine;5-(4-sulfanylcyclohexyl)hex-5-en-2-one
SMILESC=C(CCC(C)=O)C1CCC(S)CC1.CN
InChIInChI=1S/C12H20OS.CH5N/c1-9(3-4-10(2)13)11-5-7-12(14)8-6-11;1-2/h11-12,14H,1,3-8H2,2H3;2H2,1H3
InChIKeyWPRKGGMZKNGXSI-UHFFFAOYSA-N
MW243.42 g/mol
LogP2.98
Rot. Bonds4

About methanamine;5-(4-sulfanylcyclohexyl)hex-5-en-2-one

methanamine;5-(4-sulfanylcyclohexyl)hex-5-en-2-one (PubChem CID 142542101) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is methanamine;5-(4-sulfanylcyclohexyl)hex-5-en-2-one.

Molecular Properties

Compound Namemethanamine;5-(4-sulfanylcyclohexyl)hex-5-en-2-one
PubChem CID142542101
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC Namemethanamine;5-(4-sulfanylcyclohexyl)hex-5-en-2-one
SMILESC=C(CCC(C)=O)C1CCC(S)CC1.CN
InChIInChI=1S/C12H20OS.CH5N/c1-9(3-4-10(2)13)11-5-7-12(14)8-6-11;1-2/h11-12,14H,1,3-8H2,2H3;2H2,1H3
InChIKeyWPRKGGMZKNGXSI-UHFFFAOYSA-N
XLogP2.98
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanamine;5-(4-sulfanylcyclohexyl)hex-5-en-2-one?
The IUPAC name of methanamine;5-(4-sulfanylcyclohexyl)hex-5-en-2-one (CID 142542101) is methanamine;5-(4-sulfanylcyclohexyl)hex-5-en-2-one.
What is the SMILES notation for methanamine;5-(4-sulfanylcyclohexyl)hex-5-en-2-one?
The canonical SMILES for methanamine;5-(4-sulfanylcyclohexyl)hex-5-en-2-one is C=C(CCC(C)=O)C1CCC(S)CC1.CN.
What is the InChIKey of methanamine;5-(4-sulfanylcyclohexyl)hex-5-en-2-one?
The InChIKey is WPRKGGMZKNGXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS.CH5N/c1-9(3-4-10(2)13)11-5-7-12(14)8-6-11;1-2/h11-12,14H,1,3-8H2,2H3;2H2,1H3.
What are the key properties of methanamine;5-(4-sulfanylcyclohexyl)hex-5-en-2-one?
methanamine;5-(4-sulfanylcyclohexyl)hex-5-en-2-one has a molecular weight of 243.42 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;5-(4-sulfanylcyclohexyl)hex-5-en-2-one is sourced from PubChem (CID 142542101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).