methyl 3-(2-chlorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate

C15H20ClNO2S — CID 79654313

IUPACmethyl 3-(2-chlorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate
SMILESCCNC1(C(=O)OC)CCC(Sc2ccccc2Cl)C1
InChIInChI=1S/C15H20ClNO2S/c1-3-17-15(14(18)19-2)9-8-11(10-15)20-13-7-5-4-6-12(13)16/h4-7,11,17H,3,8-10H2,1-2H3
InChIKeyCOYNZZKJFVVISN-UHFFFAOYSA-N
MW313.85 g/mol
LogP3.51
Rot. Bonds5

About methyl 3-(2-chlorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate

methyl 3-(2-chlorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate (PubChem CID 79654313) has the molecular formula C15H20ClNO2S and a molecular weight of 313.85 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-chlorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate
PubChem CID79654313
Molecular FormulaC15H20ClNO2S
Molecular Weight313.85 g/mol
Exact Mass313.09
IUPAC Namemethyl 3-(2-chlorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate
SMILESCCNC1(C(=O)OC)CCC(Sc2ccccc2Cl)C1
InChIInChI=1S/C15H20ClNO2S/c1-3-17-15(14(18)19-2)9-8-11(10-15)20-13-7-5-4-6-12(13)16/h4-7,11,17H,3,8-10H2,1-2H3
InChIKeyCOYNZZKJFVVISN-UHFFFAOYSA-N
XLogP3.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-(2-chlorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate (CID 79654313) is methyl 3-(2-chlorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-(2-chlorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-(2-chlorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate is CCNC1(C(=O)OC)CCC(Sc2ccccc2Cl)C1.
What is the InChIKey of methyl 3-(2-chlorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate?
The InChIKey is COYNZZKJFVVISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2S/c1-3-17-15(14(18)19-2)9-8-11(10-15)20-13-7-5-4-6-12(13)16/h4-7,11,17H,3,8-10H2,1-2H3.
What are the key properties of methyl 3-(2-chlorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate?
methyl 3-(2-chlorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate has a molecular weight of 313.85 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chlorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 79654313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).