methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate

C12H14ClNO4S — CID 66116241

IUPACmethyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H14ClNO4S/c1-8(12(15)18-2)6-19-7-9-3-4-10(14(16)17)5-11(9)13/h3-5,8H,6-7H2,1-2H3
InChIKeyJYCNMISAPOFCPE-UHFFFAOYSA-N
MW303.77 g/mol
LogP3.29
Rot. Bonds6

About methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate

methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate (PubChem CID 66116241) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate
PubChem CID66116241
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Namemethyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H14ClNO4S/c1-8(12(15)18-2)6-19-7-9-3-4-10(14(16)17)5-11(9)13/h3-5,8H,6-7H2,1-2H3
InChIKeyJYCNMISAPOFCPE-UHFFFAOYSA-N
XLogP3.29
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 53.29
H-Bond Donors ≤ 50
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

3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropan-1-amine
CID 66226327
methyl 3-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 79215441
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate
CID 66114403
4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine
CID 66234620
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate
CID 43617901
2-[(2-chloro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899672
methyl 3-(2-chloro-4-nitrophenyl)propanoate
CID 70066085
[(2S)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312688
[(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312689
(2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361773
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate (CID 66116241) is methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate is COC(=O)C(C)CSCc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate?
The InChIKey is JYCNMISAPOFCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c1-8(12(15)18-2)6-19-7-9-3-4-10(14(16)17)5-11(9)13/h3-5,8H,6-7H2,1-2H3.
What are the key properties of methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate?
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate has a molecular weight of 303.77 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate is sourced from PubChem (CID 66116241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).