methyl 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]propanoate

C11H12ClNO4S — CID 43617637

IUPACmethyl 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H12ClNO4S/c1-17-11(14)4-5-18-7-8-6-9(13(15)16)2-3-10(8)12/h2-3,6H,4-5,7H2,1H3
InChIKeyRRJMLUTUPUVCNS-UHFFFAOYSA-N
MW289.74 g/mol
LogP3.04
Rot. Bonds6

About methyl 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]propanoate

methyl 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]propanoate (PubChem CID 43617637) has the molecular formula C11H12ClNO4S and a molecular weight of 289.74 g/mol. Its IUPAC name is methyl 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]propanoate
PubChem CID43617637
Molecular FormulaC11H12ClNO4S
Molecular Weight289.74 g/mol
Exact Mass289.02
IUPAC Namemethyl 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H12ClNO4S/c1-17-11(14)4-5-18-7-8-6-9(13(15)16)2-3-10(8)12/h2-3,6H,4-5,7H2,1H3
InChIKeyRRJMLUTUPUVCNS-UHFFFAOYSA-N
XLogP3.04
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate
CID 43617901
1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene
CID 107747493
methyl 3-(2-chloro-4-nitrophenyl)propanoate
CID 70066085
methyl 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetate
CID 62188956
methyl 3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpropanoate
CID 43218442
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 8798879
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate
CID 66114403
methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate
CID 62011907
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 66116241
methyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate
CID 23274961
3-[(2-fluoro-5-nitrophenyl)methylsulfanyl]propanamide
CID 138012759

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]propanoate (CID 43617637) is methyl 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]propanoate is COC(=O)CCSCc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of methyl 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]propanoate?
The InChIKey is RRJMLUTUPUVCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4S/c1-17-11(14)4-5-18-7-8-6-9(13(15)16)2-3-10(8)12/h2-3,6H,4-5,7H2,1H3.
What are the key properties of methyl 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]propanoate?
methyl 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]propanoate has a molecular weight of 289.74 g/mol, XLogP of 3.04, 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-5-nitrophenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 43617637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).