2-(ethylamino)-1-sulfanylpentan-3-one

C7H15NOS — CID 20755661

IUPAC2-(ethylamino)-1-sulfanylpentan-3-one
SMILESCCNC(CS)C(=O)CC
InChIInChI=1S/C7H15NOS/c1-3-7(9)6(5-10)8-4-2/h6,8,10H,3-5H2,1-2H3
InChIKeyBKKXITPKHHDCPA-UHFFFAOYSA-N
MW161.27 g/mol
LogP0.87
Rot. Bonds5

About 2-(ethylamino)-1-sulfanylpentan-3-one

2-(ethylamino)-1-sulfanylpentan-3-one (PubChem CID 20755661) has the molecular formula C7H15NOS and a molecular weight of 161.27 g/mol. Its IUPAC name is 2-(ethylamino)-1-sulfanylpentan-3-one.

Molecular Properties

Compound Name2-(ethylamino)-1-sulfanylpentan-3-one
PubChem CID20755661
Molecular FormulaC7H15NOS
Molecular Weight161.27 g/mol
Exact Mass161.09
IUPAC Name2-(ethylamino)-1-sulfanylpentan-3-one
SMILESCCNC(CS)C(=O)CC
InChIInChI=1S/C7H15NOS/c1-3-7(9)6(5-10)8-4-2/h6,8,10H,3-5H2,1-2H3
InChIKeyBKKXITPKHHDCPA-UHFFFAOYSA-N
XLogP0.87
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-1-sulfanylpentan-3-one?
The IUPAC name of 2-(ethylamino)-1-sulfanylpentan-3-one (CID 20755661) is 2-(ethylamino)-1-sulfanylpentan-3-one.
What is the SMILES notation for 2-(ethylamino)-1-sulfanylpentan-3-one?
The canonical SMILES for 2-(ethylamino)-1-sulfanylpentan-3-one is CCNC(CS)C(=O)CC.
What is the InChIKey of 2-(ethylamino)-1-sulfanylpentan-3-one?
The InChIKey is BKKXITPKHHDCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NOS/c1-3-7(9)6(5-10)8-4-2/h6,8,10H,3-5H2,1-2H3.
What are the key properties of 2-(ethylamino)-1-sulfanylpentan-3-one?
2-(ethylamino)-1-sulfanylpentan-3-one has a molecular weight of 161.27 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-1-sulfanylpentan-3-one is sourced from PubChem (CID 20755661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).