methyl 2-[1-[(4-methyl-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate

C14H17NO4S — CID 107776988

IUPACmethyl 2-[1-[(4-methyl-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccc(C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17NO4S/c1-10-3-4-12(11(7-10)15(17)18)20-9-14(5-6-14)8-13(16)19-2/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyDYLCSFWSPNOUOL-UHFFFAOYSA-N
MW295.36 g/mol
LogP3.34
Rot. Bonds6

About methyl 2-[1-[(4-methyl-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(4-methyl-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107776988) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 2-[1-[(4-methyl-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-methyl-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107776988
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namemethyl 2-[1-[(4-methyl-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccc(C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17NO4S/c1-10-3-4-12(11(7-10)15(17)18)20-9-14(5-6-14)8-13(16)19-2/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyDYLCSFWSPNOUOL-UHFFFAOYSA-N
XLogP3.34
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.34
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-[[4-(hydroxymethyl)-2-nitrophenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778418
methyl 2-[1-[(4-bromo-5-fluoro-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776916
methyl 2-[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776853
methyl 2-[1-[[2-methyl-4-(methylaminomethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778340
2-[1-[(4-cyano-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65443523
methyl 2-[1-[(5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777027
methyl 2-[1-[(3-fluoro-5-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776954
methyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778467
2-(4-methyl-2-nitrophenyl)sulfanylethanol
CID 43446267
methyl 2-[1-[[4-[(1S)-1-aminoethyl]-2-bromophenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777524
methyl 2-[1-[[4-[(1R)-1-aminoethyl]-2-chlorophenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777510
methyl 2-[1-[[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778453

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-methyl-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(4-methyl-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate (CID 107776988) is methyl 2-[1-[(4-methyl-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(4-methyl-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(4-methyl-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2ccc(C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 2-[1-[(4-methyl-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is DYLCSFWSPNOUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-10-3-4-12(11(7-10)15(17)18)20-9-14(5-6-14)8-13(16)19-2/h3-4,7H,5-6,8-9H2,1-2H3.
What are the key properties of methyl 2-[1-[(4-methyl-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(4-methyl-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 295.36 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-methyl-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).