(S)-N-[1-(2-cyclopropylsulfanyl-5-nitrophenyl)prop-2-enyl]methanesulfinamide

C13H16N2O3S2 — CID 70582226

IUPAC(S)-N-[1-(2-cyclopropylsulfanyl-5-nitrophenyl)prop-2-enyl]methanesulfinamide
SMILESC=CC(N[S@](C)=O)c1cc([N+](=O)[O-])ccc1SC1CC1
InChIInChI=1S/C13H16N2O3S2/c1-3-12(14-20(2)18)11-8-9(15(16)17)4-7-13(11)19-10-5-6-10/h3-4,7-8,10,12,14H,1,5-6H2,2H3/t12?,20-/m0/s1
InChIKeyRAJLUOPTULAJBP-UDRWWJRQSA-N
MW312.42 g/mol
LogP2.96
Rot. Bonds7

About (S)-N-[1-(2-cyclopropylsulfanyl-5-nitrophenyl)prop-2-enyl]methanesulfinamide

(S)-N-[1-(2-cyclopropylsulfanyl-5-nitrophenyl)prop-2-enyl]methanesulfinamide (PubChem CID 70582226) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is (S)-N-[1-(2-cyclopropylsulfanyl-5-nitrophenyl)prop-2-enyl]methanesulfinamide.

Molecular Properties

Compound Name(S)-N-[1-(2-cyclopropylsulfanyl-5-nitrophenyl)prop-2-enyl]methanesulfinamide
PubChem CID70582226
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name(S)-N-[1-(2-cyclopropylsulfanyl-5-nitrophenyl)prop-2-enyl]methanesulfinamide
SMILESC=CC(N[S@](C)=O)c1cc([N+](=O)[O-])ccc1SC1CC1
InChIInChI=1S/C13H16N2O3S2/c1-3-12(14-20(2)18)11-8-9(15(16)17)4-7-13(11)19-10-5-6-10/h3-4,7-8,10,12,14H,1,5-6H2,2H3/t12?,20-/m0/s1
InChIKeyRAJLUOPTULAJBP-UDRWWJRQSA-N
XLogP2.96
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-(2-methyl-4-nitrophenyl)sulfanylpiperidine
CID 172578266
2-cyclopentylsulfanyl-5-nitrobenzamide
CID 84594639
[2-(3-methylcyclohexyl)sulfanyl-5-nitrophenyl]methanol
CID 63835168
2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76982850
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
2-(2-cyclopropylsulfanyl-5-nitrophenyl)-2,5-dihydropyrrole-1-carboxylic acid
CID 68505317
5-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4303664
2-[(1S)-1-aminoprop-2-enyl]-4-nitrophenol
CID 130614433
(1S)-1-(2-chloro-5-nitrophenyl)prop-2-en-1-amine
CID 131084690
3-ethylsulfanyl-N-[1-(4-nitrophenyl)ethyl]cyclopentan-1-amine
CID 103734615
2-(2-cyclopropylsulfanyl-5-nitrophenyl)-3-ethoxycarbonylpyrrolidine-1-carboxylic acid
CID 68506068
N-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619322

Frequently Asked Questions

What is the IUPAC name of (S)-N-[1-(2-cyclopropylsulfanyl-5-nitrophenyl)prop-2-enyl]methanesulfinamide?
The IUPAC name of (S)-N-[1-(2-cyclopropylsulfanyl-5-nitrophenyl)prop-2-enyl]methanesulfinamide (CID 70582226) is (S)-N-[1-(2-cyclopropylsulfanyl-5-nitrophenyl)prop-2-enyl]methanesulfinamide.
What is the SMILES notation for (S)-N-[1-(2-cyclopropylsulfanyl-5-nitrophenyl)prop-2-enyl]methanesulfinamide?
The canonical SMILES for (S)-N-[1-(2-cyclopropylsulfanyl-5-nitrophenyl)prop-2-enyl]methanesulfinamide is C=CC(N[S@](C)=O)c1cc([N+](=O)[O-])ccc1SC1CC1.
What is the InChIKey of (S)-N-[1-(2-cyclopropylsulfanyl-5-nitrophenyl)prop-2-enyl]methanesulfinamide?
The InChIKey is RAJLUOPTULAJBP-UDRWWJRQSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-3-12(14-20(2)18)11-8-9(15(16)17)4-7-13(11)19-10-5-6-10/h3-4,7-8,10,12,14H,1,5-6H2,2H3/t12?,20-/m0/s1.
What are the key properties of (S)-N-[1-(2-cyclopropylsulfanyl-5-nitrophenyl)prop-2-enyl]methanesulfinamide?
(S)-N-[1-(2-cyclopropylsulfanyl-5-nitrophenyl)prop-2-enyl]methanesulfinamide has a molecular weight of 312.42 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[1-(2-cyclopropylsulfanyl-5-nitrophenyl)prop-2-enyl]methanesulfinamide is sourced from PubChem (CID 70582226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).