2-[1-[(4-cyano-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetic acid

C13H12N2O4S — CID 65443523

IUPAC2-[1-[(4-cyano-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESN#Cc1ccc(SCC2(CC(=O)O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O4S/c14-7-9-1-2-11(10(5-9)15(18)19)20-8-13(3-4-13)6-12(16)17/h1-2,5H,3-4,6,8H2,(H,16,17)
InChIKeySFNSLBPIHCZFLC-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.81
Rot. Bonds6

About 2-[1-[(4-cyano-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(4-cyano-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65443523) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-[1-[(4-cyano-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-cyano-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65443523
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name2-[1-[(4-cyano-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESN#Cc1ccc(SCC2(CC(=O)O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O4S/c14-7-9-1-2-11(10(5-9)15(18)19)20-8-13(3-4-13)6-12(16)17/h1-2,5H,3-4,6,8H2,(H,16,17)
InChIKeySFNSLBPIHCZFLC-UHFFFAOYSA-N
XLogP2.81
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[1-[[2-(4-cyanophenyl)phenyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 118902133
methyl 2-[1-[[4-(hydroxymethyl)-2-nitrophenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778418
methyl 2-[1-[(4-methyl-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776988
4-(furan-2-ylmethylsulfanyl)-3-nitrobenzonitrile
CID 5077347
2-(4-cyano-2-nitrophenyl)sulfanylethyl 4-chlorobenzoate
CID 2740699
methyl 2-[1-[[5-cyano-2-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778455
4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile
CID 10684609
2-(4-cyano-N-methyl-2-nitroanilino)acetic acid
CID 43517319
2-(4-cyano-2-nitrophenyl)sulfanylethyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 2740718
3-nitro-4-pyridin-4-ylsulfanylbenzonitrile
CID 122134137
3-(5-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 104712830
4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile
CID 66137883

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-cyano-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(4-cyano-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetic acid (CID 65443523) is 2-[1-[(4-cyano-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(4-cyano-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(4-cyano-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetic acid is N#Cc1ccc(SCC2(CC(=O)O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[1-[(4-cyano-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is SFNSLBPIHCZFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c14-7-9-1-2-11(10(5-9)15(18)19)20-8-13(3-4-13)6-12(16)17/h1-2,5H,3-4,6,8H2,(H,16,17).
What are the key properties of 2-[1-[(4-cyano-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(4-cyano-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 292.32 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-cyano-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65443523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).