2-[1-[(5-nitrofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid

C11H13NO5S — CID 65443702

IUPAC2-[1-[(5-nitrofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCc2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C11H13NO5S/c13-10(14)5-11(3-4-11)7-18-6-8-1-2-9(17-8)12(15)16/h1-2H,3-7H2,(H,13,14)
InChIKeyVEYWHANPBBRLOC-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.68
Rot. Bonds7

About 2-[1-[(5-nitrofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(5-nitrofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65443702) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 2-[1-[(5-nitrofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-nitrofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65443702
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name2-[1-[(5-nitrofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCc2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C11H13NO5S/c13-10(14)5-11(3-4-11)7-18-6-8-1-2-9(17-8)12(15)16/h1-2H,3-7H2,(H,13,14)
InChIKeyVEYWHANPBBRLOC-UHFFFAOYSA-N
XLogP2.68
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
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-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107775939
2-[1-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441726
2-methyl-1-[(5-nitrofuran-2-yl)methylsulfanyl]propan-2-amine
CID 66221884
methyl 2-[1-[(5-bromofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107776191
2-[1-[(2,6-dichloro-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 106993404
2-[1-[(5-bromo-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 104796024
2-[1-[(3,6-dichloro-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65442094
2-[1-[(3,4-dichlorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441505
2-[1-[(4-bromothiophen-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65443494
methyl 2-[1-[[5-(hydrazinecarbonyl)furan-2-yl]methylsulfanylmethyl]cyclopropyl]acetate
CID 107778301
2-[1-(2,3-dihydro-1H-inden-5-ylmethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65444095
2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65442084

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-nitrofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(5-nitrofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid (CID 65443702) is 2-[1-[(5-nitrofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(5-nitrofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(5-nitrofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CSCc2ccc([N+](=O)[O-])o2)CC1.
What is the InChIKey of 2-[1-[(5-nitrofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is VEYWHANPBBRLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c13-10(14)5-11(3-4-11)7-18-6-8-1-2-9(17-8)12(15)16/h1-2H,3-7H2,(H,13,14).
What are the key properties of 2-[1-[(5-nitrofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(5-nitrofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 271.29 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-nitrofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65443702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).