2-(4-nitrophenyl)sulfanylpropanoyl chloride

C9H8ClNO3S — CID 82041787

IUPAC2-(4-nitrophenyl)sulfanylpropanoyl chloride
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)Cl
InChIInChI=1S/C9H8ClNO3S/c1-6(9(10)12)15-8-4-2-7(3-5-8)11(13)14/h2-6H,1H3
InChIKeyHIJLVRGOAGIKHD-UHFFFAOYSA-N
MW245.69 g/mol
LogP2.84
Rot. Bonds4

About 2-(4-nitrophenyl)sulfanylpropanoyl chloride

2-(4-nitrophenyl)sulfanylpropanoyl chloride (PubChem CID 82041787) has the molecular formula C9H8ClNO3S and a molecular weight of 245.69 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanylpropanoyl chloride.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanylpropanoyl chloride
PubChem CID82041787
Molecular FormulaC9H8ClNO3S
Molecular Weight245.69 g/mol
Exact Mass244.99
IUPAC Name2-(4-nitrophenyl)sulfanylpropanoyl chloride
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)Cl
InChIInChI=1S/C9H8ClNO3S/c1-6(9(10)12)15-8-4-2-7(3-5-8)11(13)14/h2-6H,1H3
InChIKeyHIJLVRGOAGIKHD-UHFFFAOYSA-N
XLogP2.84
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.69
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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

N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 46653051
1-(dichloromethylsulfanyl)-4-nitrobenzene
CID 21224746
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379
(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 9308962
N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46518680
N-(dicyclopropylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 24620724
2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 46553499
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119410383
2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 84941999
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 120655579
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119560909
2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide
CID 60557749

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanylpropanoyl chloride?
The IUPAC name of 2-(4-nitrophenyl)sulfanylpropanoyl chloride (CID 82041787) is 2-(4-nitrophenyl)sulfanylpropanoyl chloride.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanylpropanoyl chloride?
The canonical SMILES for 2-(4-nitrophenyl)sulfanylpropanoyl chloride is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)Cl.
What is the InChIKey of 2-(4-nitrophenyl)sulfanylpropanoyl chloride?
The InChIKey is HIJLVRGOAGIKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3S/c1-6(9(10)12)15-8-4-2-7(3-5-8)11(13)14/h2-6H,1H3.
What are the key properties of 2-(4-nitrophenyl)sulfanylpropanoyl chloride?
2-(4-nitrophenyl)sulfanylpropanoyl chloride has a molecular weight of 245.69 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanylpropanoyl chloride is sourced from PubChem (CID 82041787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).