3-(4-nitrophenyl)sulfanylpropanoyl chloride

C9H8ClNO3S — CID 82041788

IUPAC3-(4-nitrophenyl)sulfanylpropanoyl chloride
SMILESO=C(Cl)CCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8ClNO3S/c10-9(12)5-6-15-8-3-1-7(2-4-8)11(13)14/h1-4H,5-6H2
InChIKeyBLJAMTBPZVLQQG-UHFFFAOYSA-N
MW245.69 g/mol
LogP2.84
Rot. Bonds5

About 3-(4-nitrophenyl)sulfanylpropanoyl chloride

3-(4-nitrophenyl)sulfanylpropanoyl chloride (PubChem CID 82041788) has the molecular formula C9H8ClNO3S and a molecular weight of 245.69 g/mol. Its IUPAC name is 3-(4-nitrophenyl)sulfanylpropanoyl chloride.

Molecular Properties

Compound Name3-(4-nitrophenyl)sulfanylpropanoyl chloride
PubChem CID82041788
Molecular FormulaC9H8ClNO3S
Molecular Weight245.69 g/mol
Exact Mass244.99
IUPAC Name3-(4-nitrophenyl)sulfanylpropanoyl chloride
SMILESO=C(Cl)CCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8ClNO3S/c10-9(12)5-6-15-8-3-1-7(2-4-8)11(13)14/h1-4H,5-6H2
InChIKeyBLJAMTBPZVLQQG-UHFFFAOYSA-N
XLogP2.84
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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

4-(4-nitrophenyl)sulfanylbutanoic acid
CID 20986688
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
N-(4-fluorophenyl)-3-(4-nitrophenyl)sulfanylpropanamide
CID 926005
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-nitrophenyl)acetamide
CID 9258857
1-butylsulfanyl-4-nitrobenzene
CID 12617397
N-(3,5-dimethylphenyl)-3-(4-nitrophenyl)sulfanylpropanamide
CID 926016
2-(4-nitrophenyl)sulfanylethane-1,1-diol
CID 71154077
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
1-(2-ethoxyethylsulfanyl)-4-nitrobenzene
CID 57275569
2-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041787
1-(11-bromoundecylsulfanyl)-4-nitrobenzene
CID 25198891

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)sulfanylpropanoyl chloride?
The IUPAC name of 3-(4-nitrophenyl)sulfanylpropanoyl chloride (CID 82041788) is 3-(4-nitrophenyl)sulfanylpropanoyl chloride.
What is the SMILES notation for 3-(4-nitrophenyl)sulfanylpropanoyl chloride?
The canonical SMILES for 3-(4-nitrophenyl)sulfanylpropanoyl chloride is O=C(Cl)CCSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)sulfanylpropanoyl chloride?
The InChIKey is BLJAMTBPZVLQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3S/c10-9(12)5-6-15-8-3-1-7(2-4-8)11(13)14/h1-4H,5-6H2.
What are the key properties of 3-(4-nitrophenyl)sulfanylpropanoyl chloride?
3-(4-nitrophenyl)sulfanylpropanoyl chloride has a molecular weight of 245.69 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)sulfanylpropanoyl chloride is sourced from PubChem (CID 82041788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).