2-[1-[[3-(ethylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid

C11H19NO3S — CID 65442087

IUPAC2-[1-[[3-(ethylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCCNC(=O)CCSCC1(CC(=O)O)CC1
InChIInChI=1S/C11H19NO3S/c1-2-12-9(13)3-6-16-8-11(4-5-11)7-10(14)15/h2-8H2,1H3,(H,12,13)(H,14,15)
InChIKeyOELOTHQZFKIGMK-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.50
Rot. Bonds8

About 2-[1-[[3-(ethylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[3-(ethylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65442087) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 2-[1-[[3-(ethylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-(ethylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65442087
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name2-[1-[[3-(ethylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCCNC(=O)CCSCC1(CC(=O)O)CC1
InChIInChI=1S/C11H19NO3S/c1-2-12-9(13)3-6-16-8-11(4-5-11)7-10(14)15/h2-8H2,1H3,(H,12,13)(H,14,15)
InChIKeyOELOTHQZFKIGMK-UHFFFAOYSA-N
XLogP1.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(ethylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[3-(ethylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 65442087) is 2-[1-[[3-(ethylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[3-(ethylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[3-(ethylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid is CCNC(=O)CCSCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[[3-(ethylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is OELOTHQZFKIGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-2-12-9(13)3-6-16-8-11(4-5-11)7-10(14)15/h2-8H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[1-[[3-(ethylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[3-(ethylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 245.34 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(ethylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65442087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).