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

C10H17NO3S — CID 65441900

IUPAC2-[1-[[3-(methylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCNC(=O)CCSCC1(CC(=O)O)CC1
InChIInChI=1S/C10H17NO3S/c1-11-8(12)2-5-15-7-10(3-4-10)6-9(13)14/h2-7H2,1H3,(H,11,12)(H,13,14)
InChIKeyBCHZZXDFQRFNLN-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.11
Rot. Bonds7

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

2-[1-[[3-(methylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65441900) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-[1-[[3-(methylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-(methylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65441900
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name2-[1-[[3-(methylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCNC(=O)CCSCC1(CC(=O)O)CC1
InChIInChI=1S/C10H17NO3S/c1-11-8(12)2-5-15-7-10(3-4-10)6-9(13)14/h2-7H2,1H3,(H,11,12)(H,13,14)
InChIKeyBCHZZXDFQRFNLN-UHFFFAOYSA-N
XLogP1.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.11
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-(methylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[3-(methylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 65441900) is 2-[1-[[3-(methylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[3-(methylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[3-(methylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid is CNC(=O)CCSCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[[3-(methylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is BCHZZXDFQRFNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-11-8(12)2-5-15-7-10(3-4-10)6-9(13)14/h2-7H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-[1-[[3-(methylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[3-(methylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 231.32 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(methylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65441900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).