1-[3,4,5-tris(methylsulfanyl)phenyl]cyclopentan-1-amine

C14H21NS3 — CID 117482555

IUPAC1-[3,4,5-tris(methylsulfanyl)phenyl]cyclopentan-1-amine
SMILESCSc1cc(C2(N)CCCC2)cc(SC)c1SC
InChIInChI=1S/C14H21NS3/c1-16-11-8-10(14(15)6-4-5-7-14)9-12(17-2)13(11)18-3/h8-9H,4-7,15H2,1-3H3
InChIKeyLXOOMCVZESHWLG-UHFFFAOYSA-N
MW299.53 g/mol
LogP4.58
Rot. Bonds4

About 1-[3,4,5-tris(methylsulfanyl)phenyl]cyclopentan-1-amine

1-[3,4,5-tris(methylsulfanyl)phenyl]cyclopentan-1-amine (PubChem CID 117482555) has the molecular formula C14H21NS3 and a molecular weight of 299.53 g/mol. Its IUPAC name is 1-[3,4,5-tris(methylsulfanyl)phenyl]cyclopentan-1-amine.

Molecular Properties

Compound Name1-[3,4,5-tris(methylsulfanyl)phenyl]cyclopentan-1-amine
PubChem CID117482555
Molecular FormulaC14H21NS3
Molecular Weight299.53 g/mol
Exact Mass299.08
IUPAC Name1-[3,4,5-tris(methylsulfanyl)phenyl]cyclopentan-1-amine
SMILESCSc1cc(C2(N)CCCC2)cc(SC)c1SC
InChIInChI=1S/C14H21NS3/c1-16-11-8-10(14(15)6-4-5-7-14)9-12(17-2)13(11)18-3/h8-9H,4-7,15H2,1-3H3
InChIKeyLXOOMCVZESHWLG-UHFFFAOYSA-N
XLogP4.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4,5-tris(methylsulfanyl)phenyl]cyclopentan-1-amine?
The IUPAC name of 1-[3,4,5-tris(methylsulfanyl)phenyl]cyclopentan-1-amine (CID 117482555) is 1-[3,4,5-tris(methylsulfanyl)phenyl]cyclopentan-1-amine.
What is the SMILES notation for 1-[3,4,5-tris(methylsulfanyl)phenyl]cyclopentan-1-amine?
The canonical SMILES for 1-[3,4,5-tris(methylsulfanyl)phenyl]cyclopentan-1-amine is CSc1cc(C2(N)CCCC2)cc(SC)c1SC.
What is the InChIKey of 1-[3,4,5-tris(methylsulfanyl)phenyl]cyclopentan-1-amine?
The InChIKey is LXOOMCVZESHWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS3/c1-16-11-8-10(14(15)6-4-5-7-14)9-12(17-2)13(11)18-3/h8-9H,4-7,15H2,1-3H3.
What are the key properties of 1-[3,4,5-tris(methylsulfanyl)phenyl]cyclopentan-1-amine?
1-[3,4,5-tris(methylsulfanyl)phenyl]cyclopentan-1-amine has a molecular weight of 299.53 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4,5-tris(methylsulfanyl)phenyl]cyclopentan-1-amine is sourced from PubChem (CID 117482555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).