(4-chloro-2-fluoro-5-sulfanylphenyl) 4-methylpiperazine-1-carboxylate

C12H14ClFN2O2S — CID 151975964

IUPAC(4-chloro-2-fluoro-5-sulfanylphenyl) 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)Oc2cc(S)c(Cl)cc2F)CC1
InChIInChI=1S/C12H14ClFN2O2S/c1-15-2-4-16(5-3-15)12(17)18-10-7-11(19)8(13)6-9(10)14/h6-7,19H,2-5H2,1H3
InChIKeyUBRAEVPKEIRRNB-UHFFFAOYSA-N
MW304.77 g/mol
LogP2.51
Rot. Bonds1

About (4-chloro-2-fluoro-5-sulfanylphenyl) 4-methylpiperazine-1-carboxylate

(4-chloro-2-fluoro-5-sulfanylphenyl) 4-methylpiperazine-1-carboxylate (PubChem CID 151975964) has the molecular formula C12H14ClFN2O2S and a molecular weight of 304.77 g/mol. Its IUPAC name is (4-chloro-2-fluoro-5-sulfanylphenyl) 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(4-chloro-2-fluoro-5-sulfanylphenyl) 4-methylpiperazine-1-carboxylate
PubChem CID151975964
Molecular FormulaC12H14ClFN2O2S
Molecular Weight304.77 g/mol
Exact Mass304.04
IUPAC Name(4-chloro-2-fluoro-5-sulfanylphenyl) 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)Oc2cc(S)c(Cl)cc2F)CC1
InChIInChI=1S/C12H14ClFN2O2S/c1-15-2-4-16(5-3-15)12(17)18-10-7-11(19)8(13)6-9(10)14/h6-7,19H,2-5H2,1H3
InChIKeyUBRAEVPKEIRRNB-UHFFFAOYSA-N
XLogP2.51
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluoro-5-sulfanylphenyl) 4-methylpiperazine-1-carboxylate?
The IUPAC name of (4-chloro-2-fluoro-5-sulfanylphenyl) 4-methylpiperazine-1-carboxylate (CID 151975964) is (4-chloro-2-fluoro-5-sulfanylphenyl) 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for (4-chloro-2-fluoro-5-sulfanylphenyl) 4-methylpiperazine-1-carboxylate?
The canonical SMILES for (4-chloro-2-fluoro-5-sulfanylphenyl) 4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)Oc2cc(S)c(Cl)cc2F)CC1.
What is the InChIKey of (4-chloro-2-fluoro-5-sulfanylphenyl) 4-methylpiperazine-1-carboxylate?
The InChIKey is UBRAEVPKEIRRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O2S/c1-15-2-4-16(5-3-15)12(17)18-10-7-11(19)8(13)6-9(10)14/h6-7,19H,2-5H2,1H3.
What are the key properties of (4-chloro-2-fluoro-5-sulfanylphenyl) 4-methylpiperazine-1-carboxylate?
(4-chloro-2-fluoro-5-sulfanylphenyl) 4-methylpiperazine-1-carboxylate has a molecular weight of 304.77 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluoro-5-sulfanylphenyl) 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 151975964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).