S-(cyclohex-2-en-1-ylmethyl) 2-aminoethanethioate

C9H15NOS — CID 123527787

IUPACS-(cyclohex-2-en-1-ylmethyl) 2-aminoethanethioate
SMILESNCC(=O)SCC1C=CCCC1
InChIInChI=1S/C9H15NOS/c10-6-9(11)12-7-8-4-2-1-3-5-8/h2,4,8H,1,3,5-7,10H2
InChIKeyKXTOKQTXDAFUPY-UHFFFAOYSA-N
MW185.29 g/mol
LogP1.56
Rot. Bonds3

About S-(cyclohex-2-en-1-ylmethyl) 2-aminoethanethioate

S-(cyclohex-2-en-1-ylmethyl) 2-aminoethanethioate (PubChem CID 123527787) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is S-(cyclohex-2-en-1-ylmethyl) 2-aminoethanethioate.

Molecular Properties

Compound NameS-(cyclohex-2-en-1-ylmethyl) 2-aminoethanethioate
PubChem CID123527787
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC NameS-(cyclohex-2-en-1-ylmethyl) 2-aminoethanethioate
SMILESNCC(=O)SCC1C=CCCC1
InChIInChI=1S/C9H15NOS/c10-6-9(11)12-7-8-4-2-1-3-5-8/h2,4,8H,1,3,5-7,10H2
InChIKeyKXTOKQTXDAFUPY-UHFFFAOYSA-N
XLogP1.56
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(cyclohex-2-en-1-ylmethyl) 2-aminoethanethioate?
The IUPAC name of S-(cyclohex-2-en-1-ylmethyl) 2-aminoethanethioate (CID 123527787) is S-(cyclohex-2-en-1-ylmethyl) 2-aminoethanethioate.
What is the SMILES notation for S-(cyclohex-2-en-1-ylmethyl) 2-aminoethanethioate?
The canonical SMILES for S-(cyclohex-2-en-1-ylmethyl) 2-aminoethanethioate is NCC(=O)SCC1C=CCCC1.
What is the InChIKey of S-(cyclohex-2-en-1-ylmethyl) 2-aminoethanethioate?
The InChIKey is KXTOKQTXDAFUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c10-6-9(11)12-7-8-4-2-1-3-5-8/h2,4,8H,1,3,5-7,10H2.
What are the key properties of S-(cyclohex-2-en-1-ylmethyl) 2-aminoethanethioate?
S-(cyclohex-2-en-1-ylmethyl) 2-aminoethanethioate has a molecular weight of 185.29 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(cyclohex-2-en-1-ylmethyl) 2-aminoethanethioate is sourced from PubChem (CID 123527787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).