(1-aminocyclopropyl)-(4-sulfanylphenyl)methanone

C10H11NOS — CID 170744345

IUPAC(1-aminocyclopropyl)-(4-sulfanylphenyl)methanone
SMILESNC1(C(=O)c2ccc(S)cc2)CC1
InChIInChI=1S/C10H11NOS/c11-10(5-6-10)9(12)7-1-3-8(13)4-2-7/h1-4,13H,5-6,11H2
InChIKeyJBXAGAXXRASXEL-UHFFFAOYSA-N
MW193.27 g/mol
LogP1.65
Rot. Bonds2

About (1-aminocyclopropyl)-(4-sulfanylphenyl)methanone

(1-aminocyclopropyl)-(4-sulfanylphenyl)methanone (PubChem CID 170744345) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is (1-aminocyclopropyl)-(4-sulfanylphenyl)methanone.

Molecular Properties

Compound Name(1-aminocyclopropyl)-(4-sulfanylphenyl)methanone
PubChem CID170744345
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name(1-aminocyclopropyl)-(4-sulfanylphenyl)methanone
SMILESNC1(C(=O)c2ccc(S)cc2)CC1
InChIInChI=1S/C10H11NOS/c11-10(5-6-10)9(12)7-1-3-8(13)4-2-7/h1-4,13H,5-6,11H2
InChIKeyJBXAGAXXRASXEL-UHFFFAOYSA-N
XLogP1.65
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 51.65
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 (1-aminocyclopropyl)-(4-sulfanylphenyl)methanone?
The IUPAC name of (1-aminocyclopropyl)-(4-sulfanylphenyl)methanone (CID 170744345) is (1-aminocyclopropyl)-(4-sulfanylphenyl)methanone.
What is the SMILES notation for (1-aminocyclopropyl)-(4-sulfanylphenyl)methanone?
The canonical SMILES for (1-aminocyclopropyl)-(4-sulfanylphenyl)methanone is NC1(C(=O)c2ccc(S)cc2)CC1.
What is the InChIKey of (1-aminocyclopropyl)-(4-sulfanylphenyl)methanone?
The InChIKey is JBXAGAXXRASXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c11-10(5-6-10)9(12)7-1-3-8(13)4-2-7/h1-4,13H,5-6,11H2.
What are the key properties of (1-aminocyclopropyl)-(4-sulfanylphenyl)methanone?
(1-aminocyclopropyl)-(4-sulfanylphenyl)methanone has a molecular weight of 193.27 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclopropyl)-(4-sulfanylphenyl)methanone is sourced from PubChem (CID 170744345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).