2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetic acid

C9H17NO2S — CID 65443484

IUPAC2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetic acid
SMILESNCCCSCC1(CC(=O)O)CC1
InChIInChI=1S/C9H17NO2S/c10-4-1-5-13-7-9(2-3-9)6-8(11)12/h1-7,10H2,(H,11,12)
InChIKeyAGEQPWAUNSZFGZ-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.32
Rot. Bonds7

About 2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetic acid

2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetic acid (PubChem CID 65443484) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetic acid
PubChem CID65443484
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetic acid
SMILESNCCCSCC1(CC(=O)O)CC1
InChIInChI=1S/C9H17NO2S/c10-4-1-5-13-7-9(2-3-9)6-8(11)12/h1-7,10H2,(H,11,12)
InChIKeyAGEQPWAUNSZFGZ-UHFFFAOYSA-N
XLogP1.32
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.32
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-aminopropylsulfanylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetic acid (CID 65443484) is 2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetic acid is NCCCSCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetic acid?
The InChIKey is AGEQPWAUNSZFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c10-4-1-5-13-7-9(2-3-9)6-8(11)12/h1-7,10H2,(H,11,12).
What are the key properties of 2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetic acid?
2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetic acid has a molecular weight of 203.31 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 65443484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).