N-cyclopropyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C12H14N2O3S — CID 881735

IUPACN-cyclopropyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)NC1CC1
InChIInChI=1S/C12H14N2O3S/c15-12(13-10-3-4-10)8-18-7-9-1-5-11(6-2-9)14(16)17/h1-2,5-6,10H,3-4,7-8H2,(H,13,15)
InChIKeyRNYRFDYBHZUTCX-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.11
Rot. Bonds6

About N-cyclopropyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide

N-cyclopropyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 881735) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is N-cyclopropyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide
PubChem CID881735
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC NameN-cyclopropyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)NC1CC1
InChIInChI=1S/C12H14N2O3S/c15-12(13-10-3-4-10)8-18-7-9-1-5-11(6-2-9)14(16)17/h1-2,5-6,10H,3-4,7-8H2,(H,13,15)
InChIKeyRNYRFDYBHZUTCX-UHFFFAOYSA-N
XLogP2.11
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 N-cyclopropyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-cyclopropyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 881735) is N-cyclopropyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide is O=C(CSCc1ccc([N+](=O)[O-])cc1)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is RNYRFDYBHZUTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c15-12(13-10-3-4-10)8-18-7-9-1-5-11(6-2-9)14(16)17/h1-2,5-6,10H,3-4,7-8H2,(H,13,15).
What are the key properties of N-cyclopropyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
N-cyclopropyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 266.32 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 881735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).