methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate

C10H10ClNO4S — CID 43617901

IUPACmethyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H10ClNO4S/c1-16-10(13)6-17-5-7-4-8(12(14)15)2-3-9(7)11/h2-4H,5-6H2,1H3
InChIKeyXPWQFQFIBIUGPJ-UHFFFAOYSA-N
MW275.71 g/mol
LogP2.65
Rot. Bonds5

About methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate

methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate (PubChem CID 43617901) has the molecular formula C10H10ClNO4S and a molecular weight of 275.71 g/mol. Its IUPAC name is methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate
PubChem CID43617901
Molecular FormulaC10H10ClNO4S
Molecular Weight275.71 g/mol
Exact Mass275.00
IUPAC Namemethyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H10ClNO4S/c1-16-10(13)6-17-5-7-4-8(12(14)15)2-3-9(7)11/h2-4H,5-6H2,1H3
InChIKeyXPWQFQFIBIUGPJ-UHFFFAOYSA-N
XLogP2.65
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 52.65
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

methyl 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]propanoate
CID 43617637
methyl 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetate
CID 62188956
1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene
CID 107747493
methyl 3-(2-chloro-4-nitrophenyl)propanoate
CID 70066085
N-(2-chloro-5-nitrophenyl)-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 17359160
methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate
CID 14923347
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 66116241
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate
CID 66114403
2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetamide
CID 114231396
methyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate
CID 23274961
1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene
CID 43350527
methyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate
CID 54133752

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate?
The IUPAC name of methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate (CID 43617901) is methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate is COC(=O)CSCc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate?
The InChIKey is XPWQFQFIBIUGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4S/c1-16-10(13)6-17-5-7-4-8(12(14)15)2-3-9(7)11/h2-4H,5-6H2,1H3.
What are the key properties of methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate?
methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate has a molecular weight of 275.71 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate is sourced from PubChem (CID 43617901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).