(5-chlorothiophen-2-yl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate

C10H9Cl3O2S — CID 55319076

IUPAC(5-chlorothiophen-2-yl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC1(C(=O)OCc2ccc(Cl)s2)CC1(Cl)Cl
InChIInChI=1S/C10H9Cl3O2S/c1-9(5-10(9,12)13)8(14)15-4-6-2-3-7(11)16-6/h2-3H,4-5H2,1H3
InChIKeyRXJMOOBTFCDIBT-UHFFFAOYSA-N
MW299.61 g/mol
LogP4.03
Rot. Bonds3

About (5-chlorothiophen-2-yl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate

(5-chlorothiophen-2-yl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 55319076) has the molecular formula C10H9Cl3O2S and a molecular weight of 299.61 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID55319076
Molecular FormulaC10H9Cl3O2S
Molecular Weight299.61 g/mol
Exact Mass297.94
IUPAC Name(5-chlorothiophen-2-yl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC1(C(=O)OCc2ccc(Cl)s2)CC1(Cl)Cl
InChIInChI=1S/C10H9Cl3O2S/c1-9(5-10(9,12)13)8(14)15-4-6-2-3-7(11)16-6/h2-3H,4-5H2,1H3
InChIKeyRXJMOOBTFCDIBT-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.61
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55318997
tert-butyl (5-chlorothiophen-2-yl)methyl carbonate
CID 175192164
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454493
(1R)-2,2-dichloro-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-1-methylcyclopropane-1-carboxamide
CID 39271937
(5-phenyl-1,3-oxazol-2-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454592
[2-(4-chloroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619177
[2-(4-chloroanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619175
(2S)-2-[(5-chlorothiophen-2-yl)methoxy]propanoic acid
CID 104876424
(5-chlorothiophen-2-yl)methyl 2-amino-6-methylbenzoate
CID 61321921
(7-methyl-2-oxochromen-4-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2453151
(5-chlorothiophen-2-yl)methyl 4-formylbenzoate
CID 55313426
methyl 3-[(5-chlorothiophen-2-yl)methyl]oxetane-3-carboxylate
CID 116930219

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of (5-chlorothiophen-2-yl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 55319076) is (5-chlorothiophen-2-yl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate is CC1(C(=O)OCc2ccc(Cl)s2)CC1(Cl)Cl.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is RXJMOOBTFCDIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl3O2S/c1-9(5-10(9,12)13)8(14)15-4-6-2-3-7(11)16-6/h2-3H,4-5H2,1H3.
What are the key properties of (5-chlorothiophen-2-yl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
(5-chlorothiophen-2-yl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 299.61 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 55319076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).