[4-(3-tert-butylsulfanyl-2-chlorophenyl)piperazin-1-yl]methanone;fermium

C15H20ClFmN2OS- — CID 176679991

IUPAC[4-(3-tert-butylsulfanyl-2-chlorophenyl)piperazin-1-yl]methanone;fermium
SMILESCC(C)(C)Sc1cccc(N2CCN([C-]=O)CC2)c1Cl.[Fm]
InChIInChI=1S/C15H20ClN2OS.Fm/c1-15(2,3)20-13-6-4-5-12(14(13)16)18-9-7-17(11-19)8-10-18;/h4-6H,7-10H2,1-3H3;/q-1;
InChIKeyTYXVYWPJTSFEJB-UHFFFAOYSA-N
MW568.86 g/mol
LogP3.42
Rot. Bonds3

About [4-(3-tert-butylsulfanyl-2-chlorophenyl)piperazin-1-yl]methanone;fermium

[4-(3-tert-butylsulfanyl-2-chlorophenyl)piperazin-1-yl]methanone;fermium (PubChem CID 176679991) has the molecular formula C15H20ClFmN2OS- and a molecular weight of 568.86 g/mol. Its IUPAC name is [4-(3-tert-butylsulfanyl-2-chlorophenyl)piperazin-1-yl]methanone;fermium.

Molecular Properties

Compound Name[4-(3-tert-butylsulfanyl-2-chlorophenyl)piperazin-1-yl]methanone;fermium
PubChem CID176679991
Molecular FormulaC15H20ClFmN2OS-
Molecular Weight568.86 g/mol
Exact Mass568.19
IUPAC Name[4-(3-tert-butylsulfanyl-2-chlorophenyl)piperazin-1-yl]methanone;fermium
SMILESCC(C)(C)Sc1cccc(N2CCN([C-]=O)CC2)c1Cl.[Fm]
InChIInChI=1S/C15H20ClN2OS.Fm/c1-15(2,3)20-13-6-4-5-12(14(13)16)18-9-7-17(11-19)8-10-18;/h4-6H,7-10H2,1-3H3;/q-1;
InChIKeyTYXVYWPJTSFEJB-UHFFFAOYSA-N
XLogP3.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.86
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-tert-butylsulfanyl-2-chlorophenyl)piperazin-1-yl]methanone;fermium?
The IUPAC name of [4-(3-tert-butylsulfanyl-2-chlorophenyl)piperazin-1-yl]methanone;fermium (CID 176679991) is [4-(3-tert-butylsulfanyl-2-chlorophenyl)piperazin-1-yl]methanone;fermium.
What is the SMILES notation for [4-(3-tert-butylsulfanyl-2-chlorophenyl)piperazin-1-yl]methanone;fermium?
The canonical SMILES for [4-(3-tert-butylsulfanyl-2-chlorophenyl)piperazin-1-yl]methanone;fermium is CC(C)(C)Sc1cccc(N2CCN([C-]=O)CC2)c1Cl.[Fm].
What is the InChIKey of [4-(3-tert-butylsulfanyl-2-chlorophenyl)piperazin-1-yl]methanone;fermium?
The InChIKey is TYXVYWPJTSFEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN2OS.Fm/c1-15(2,3)20-13-6-4-5-12(14(13)16)18-9-7-17(11-19)8-10-18;/h4-6H,7-10H2,1-3H3;/q-1;.
What are the key properties of [4-(3-tert-butylsulfanyl-2-chlorophenyl)piperazin-1-yl]methanone;fermium?
[4-(3-tert-butylsulfanyl-2-chlorophenyl)piperazin-1-yl]methanone;fermium has a molecular weight of 568.86 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-tert-butylsulfanyl-2-chlorophenyl)piperazin-1-yl]methanone;fermium is sourced from PubChem (CID 176679991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).