2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide

C12H15ClN2OS — CID 77071053

IUPAC2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide
SMILESNC(CC1(CSc2cccc(Cl)c2)CC1)=NO
InChIInChI=1S/C12H15ClN2OS/c13-9-2-1-3-10(6-9)17-8-12(4-5-12)7-11(14)15-16/h1-3,6,16H,4-5,7-8H2,(H2,14,15)
InChIKeyDYQUGYWENHARKU-UHFFFAOYSA-N
MW270.78 g/mol
LogP3.35
Rot. Bonds5

About 2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide

2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide (PubChem CID 77071053) has the molecular formula C12H15ClN2OS and a molecular weight of 270.78 g/mol. Its IUPAC name is 2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide
PubChem CID77071053
Molecular FormulaC12H15ClN2OS
Molecular Weight270.78 g/mol
Exact Mass270.06
IUPAC Name2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide
SMILESNC(CC1(CSc2cccc(Cl)c2)CC1)=NO
InChIInChI=1S/C12H15ClN2OS/c13-9-2-1-3-10(6-9)17-8-12(4-5-12)7-11(14)15-16/h1-3,6,16H,4-5,7-8H2,(H2,14,15)
InChIKeyDYQUGYWENHARKU-UHFFFAOYSA-N
XLogP3.35
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide (CID 77071053) is 2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide is NC(CC1(CSc2cccc(Cl)c2)CC1)=NO.
What is the InChIKey of 2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide?
The InChIKey is DYQUGYWENHARKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c13-9-2-1-3-10(6-9)17-8-12(4-5-12)7-11(14)15-16/h1-3,6,16H,4-5,7-8H2,(H2,14,15).
What are the key properties of 2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide?
2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide has a molecular weight of 270.78 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 77071053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).