1-chloro-3-(2-methylsulfanyl-4-nitrophenyl)propan-2-one

C10H10ClNO3S — CID 170836520

IUPAC1-chloro-3-(2-methylsulfanyl-4-nitrophenyl)propan-2-one
SMILESCSc1cc([N+](=O)[O-])ccc1CC(=O)CCl
InChIInChI=1S/C10H10ClNO3S/c1-16-10-5-8(12(14)15)3-2-7(10)4-9(13)6-11/h2-3,5H,4,6H2,1H3
InChIKeyVCWZSBVCVMBGQO-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.67
Rot. Bonds5

About 1-chloro-3-(2-methylsulfanyl-4-nitrophenyl)propan-2-one

1-chloro-3-(2-methylsulfanyl-4-nitrophenyl)propan-2-one (PubChem CID 170836520) has the molecular formula C10H10ClNO3S and a molecular weight of 259.71 g/mol. Its IUPAC name is 1-chloro-3-(2-methylsulfanyl-4-nitrophenyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-3-(2-methylsulfanyl-4-nitrophenyl)propan-2-one
PubChem CID170836520
Molecular FormulaC10H10ClNO3S
Molecular Weight259.71 g/mol
Exact Mass259.01
IUPAC Name1-chloro-3-(2-methylsulfanyl-4-nitrophenyl)propan-2-one
SMILESCSc1cc([N+](=O)[O-])ccc1CC(=O)CCl
InChIInChI=1S/C10H10ClNO3S/c1-16-10-5-8(12(14)15)3-2-7(10)4-9(13)6-11/h2-3,5H,4,6H2,1H3
InChIKeyVCWZSBVCVMBGQO-UHFFFAOYSA-N
XLogP2.67
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_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

1-(2-methylsulfanyl-4-nitrophenyl)propan-2-one
CID 170836456
ethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate
CID 134641912
2-(3-chloropropyl)-1-methylsulfanyl-4-nitrobenzene
CID 118831153
1-chloro-3-(4-fluoro-2-nitrophenyl)propan-2-one
CID 170836910
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
1-(2-methylsulfanyl-5-nitrophenyl)ethanone
CID 607341
1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one
CID 170836459
2-methylsulfanyl-1-(2-methylsulfanyl-4-nitrophenoxy)-4-nitrobenzene
CID 154507132
2-ethyl-5-nitrophenol
CID 18980077
2-[2-(chloromethyl)-5-nitrophenyl]propanoic acid
CID 134658394
sodium;2-chloroacetate;1,4-dinitrobenzene
CID 88733321
[2-(3-methyl-2-oxobutyl)-5-nitrophenyl]boronic acid
CID 149395770

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-methylsulfanyl-4-nitrophenyl)propan-2-one?
The IUPAC name of 1-chloro-3-(2-methylsulfanyl-4-nitrophenyl)propan-2-one (CID 170836520) is 1-chloro-3-(2-methylsulfanyl-4-nitrophenyl)propan-2-one.
What is the SMILES notation for 1-chloro-3-(2-methylsulfanyl-4-nitrophenyl)propan-2-one?
The canonical SMILES for 1-chloro-3-(2-methylsulfanyl-4-nitrophenyl)propan-2-one is CSc1cc([N+](=O)[O-])ccc1CC(=O)CCl.
What is the InChIKey of 1-chloro-3-(2-methylsulfanyl-4-nitrophenyl)propan-2-one?
The InChIKey is VCWZSBVCVMBGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3S/c1-16-10-5-8(12(14)15)3-2-7(10)4-9(13)6-11/h2-3,5H,4,6H2,1H3.
What are the key properties of 1-chloro-3-(2-methylsulfanyl-4-nitrophenyl)propan-2-one?
1-chloro-3-(2-methylsulfanyl-4-nitrophenyl)propan-2-one has a molecular weight of 259.71 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-methylsulfanyl-4-nitrophenyl)propan-2-one is sourced from PubChem (CID 170836520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).