methyl 2-[1-[(3-fluoro-5-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate

C13H14FNO4S — CID 107776954

IUPACmethyl 2-[1-[(3-fluoro-5-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cc(F)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H14FNO4S/c1-19-12(16)7-13(2-3-13)8-20-11-5-9(14)4-10(6-11)15(17)18/h4-6H,2-3,7-8H2,1H3
InChIKeyVZHBZISZOISPKF-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.17
Rot. Bonds6

About methyl 2-[1-[(3-fluoro-5-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(3-fluoro-5-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107776954) has the molecular formula C13H14FNO4S and a molecular weight of 299.32 g/mol. Its IUPAC name is methyl 2-[1-[(3-fluoro-5-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3-fluoro-5-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107776954
Molecular FormulaC13H14FNO4S
Molecular Weight299.32 g/mol
Exact Mass299.06
IUPAC Namemethyl 2-[1-[(3-fluoro-5-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cc(F)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H14FNO4S/c1-19-12(16)7-13(2-3-13)8-20-11-5-9(14)4-10(6-11)15(17)18/h4-6H,2-3,7-8H2,1H3
InChIKeyVZHBZISZOISPKF-UHFFFAOYSA-N
XLogP3.17
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.17
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 2-[1-[(5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777027
methyl 2-[1-[(4-bromo-5-fluoro-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776916
methyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777302
methyl 2-[1-[(4-methyl-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776988
methyl 2-[1-[(3-amino-5-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777187
methyl 2-[1-[[4-(hydroxymethyl)-2-nitrophenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778418
methyl 2-[1-[(3,5-difluoro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 114000327
methyl 2-[1-[[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777647
3,5-difluoro-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]benzoic acid
CID 107777149
methyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778467
methyl 2-[1-[[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778453
methyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777523

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3-fluoro-5-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(3-fluoro-5-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate (CID 107776954) is methyl 2-[1-[(3-fluoro-5-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(3-fluoro-5-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(3-fluoro-5-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2cc(F)cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of methyl 2-[1-[(3-fluoro-5-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is VZHBZISZOISPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4S/c1-19-12(16)7-13(2-3-13)8-20-11-5-9(14)4-10(6-11)15(17)18/h4-6H,2-3,7-8H2,1H3.
What are the key properties of methyl 2-[1-[(3-fluoro-5-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(3-fluoro-5-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 299.32 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3-fluoro-5-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).