N-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]cyclopentanimine

C12H17NO2S — CID 123854572

IUPACN-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]cyclopentanimine
SMILESCc1ccc(S(O)(O)N=C2CCCC2)cc1
InChIInChI=1S/C12H17NO2S/c1-10-6-8-12(9-7-10)16(14,15)13-11-4-2-3-5-11/h6-9,14-15H,2-5H2,1H3
InChIKeyBSJGJWIXHNOBKI-UHFFFAOYSA-N
MW239.34 g/mol
LogP4.03
Rot. Bonds2

About N-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]cyclopentanimine

N-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]cyclopentanimine (PubChem CID 123854572) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is N-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]cyclopentanimine.

Molecular Properties

Compound NameN-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]cyclopentanimine
PubChem CID123854572
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC NameN-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]cyclopentanimine
SMILESCc1ccc(S(O)(O)N=C2CCCC2)cc1
InChIInChI=1S/C12H17NO2S/c1-10-6-8-12(9-7-10)16(14,15)13-11-4-2-3-5-11/h6-9,14-15H,2-5H2,1H3
InChIKeyBSJGJWIXHNOBKI-UHFFFAOYSA-N
XLogP4.03
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]cyclopentanimine?
The IUPAC name of N-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]cyclopentanimine (CID 123854572) is N-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]cyclopentanimine.
What is the SMILES notation for N-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]cyclopentanimine?
The canonical SMILES for N-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]cyclopentanimine is Cc1ccc(S(O)(O)N=C2CCCC2)cc1.
What is the InChIKey of N-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]cyclopentanimine?
The InChIKey is BSJGJWIXHNOBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-10-6-8-12(9-7-10)16(14,15)13-11-4-2-3-5-11/h6-9,14-15H,2-5H2,1H3.
What are the key properties of N-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]cyclopentanimine?
N-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]cyclopentanimine has a molecular weight of 239.34 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]cyclopentanimine is sourced from PubChem (CID 123854572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).