3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carboxylic acid

C16H20ClNO2S — CID 114791652

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(NC2CC2)CCC(SCc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H20ClNO2S/c17-12-3-1-11(2-4-12)10-21-14-7-8-16(9-14,15(19)20)18-13-5-6-13/h1-4,13-14,18H,5-10H2,(H,19,20)
InChIKeyIYVIUEVREXLDQJ-UHFFFAOYSA-N
MW325.86 g/mol
LogP3.70
Rot. Bonds6

About 3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carboxylic acid

3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carboxylic acid (PubChem CID 114791652) has the molecular formula C16H20ClNO2S and a molecular weight of 325.86 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carboxylic acid
PubChem CID114791652
Molecular FormulaC16H20ClNO2S
Molecular Weight325.86 g/mol
Exact Mass325.09
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(NC2CC2)CCC(SCc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H20ClNO2S/c17-12-3-1-11(2-4-12)10-21-14-7-8-16(9-14,15(19)20)18-13-5-6-13/h1-4,13-14,18H,5-10H2,(H,19,20)
InChIKeyIYVIUEVREXLDQJ-UHFFFAOYSA-N
XLogP3.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carboxylic acid (CID 114791652) is 3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carboxylic acid is O=C(O)C1(NC2CC2)CCC(SCc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carboxylic acid?
The InChIKey is IYVIUEVREXLDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2S/c17-12-3-1-11(2-4-12)10-21-14-7-8-16(9-14,15(19)20)18-13-5-6-13/h1-4,13-14,18H,5-10H2,(H,19,20).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carboxylic acid?
3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carboxylic acid has a molecular weight of 325.86 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114791652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).