3-(4,4-dimethylpentyl)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one

C13H21NOS — CID 157464516

IUPAC3-(4,4-dimethylpentyl)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCNc1c(CCCC(C)(C)C)c(=S)c1=O
InChIInChI=1S/C13H21NOS/c1-5-14-10-9(12(16)11(10)15)7-6-8-13(2,3)4/h14H,5-8H2,1-4H3
InChIKeyRBYSRYXDJHDMJU-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.45
Rot. Bonds5

About 3-(4,4-dimethylpentyl)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one

3-(4,4-dimethylpentyl)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 157464516) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 3-(4,4-dimethylpentyl)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-(4,4-dimethylpentyl)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID157464516
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name3-(4,4-dimethylpentyl)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCNc1c(CCCC(C)(C)C)c(=S)c1=O
InChIInChI=1S/C13H21NOS/c1-5-14-10-9(12(16)11(10)15)7-6-8-13(2,3)4/h14H,5-8H2,1-4H3
InChIKeyRBYSRYXDJHDMJU-UHFFFAOYSA-N
XLogP3.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylpentyl)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-(4,4-dimethylpentyl)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one (CID 157464516) is 3-(4,4-dimethylpentyl)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-(4,4-dimethylpentyl)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-(4,4-dimethylpentyl)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one is CCNc1c(CCCC(C)(C)C)c(=S)c1=O.
What is the InChIKey of 3-(4,4-dimethylpentyl)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is RBYSRYXDJHDMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-5-14-10-9(12(16)11(10)15)7-6-8-13(2,3)4/h14H,5-8H2,1-4H3.
What are the key properties of 3-(4,4-dimethylpentyl)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one?
3-(4,4-dimethylpentyl)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 239.38 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpentyl)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 157464516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).