(NE)-N-[(2R)-2-phenylsulfanylcycloheptylidene]hydroxylamine

C13H17NOS — CID 177450432

IUPAC(NE)-N-[(2R)-2-phenylsulfanylcycloheptylidene]hydroxylamine
SMILESO/N=C1\CCCCC[C@H]1Sc1ccccc1
InChIInChI=1S/C13H17NOS/c15-14-12-9-5-2-6-10-13(12)16-11-7-3-1-4-8-11/h1,3-4,7-8,13,15H,2,5-6,9-10H2/b14-12+/t13-/m1/s1
InChIKeyUHOKDERFGTYXJV-MNWMYKRDSA-N
MW235.35 g/mol
LogP3.94
Rot. Bonds2

About (NE)-N-[(2R)-2-phenylsulfanylcycloheptylidene]hydroxylamine

(NE)-N-[(2R)-2-phenylsulfanylcycloheptylidene]hydroxylamine (PubChem CID 177450432) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is (NE)-N-[(2R)-2-phenylsulfanylcycloheptylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2R)-2-phenylsulfanylcycloheptylidene]hydroxylamine
PubChem CID177450432
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name(NE)-N-[(2R)-2-phenylsulfanylcycloheptylidene]hydroxylamine
SMILESO/N=C1\CCCCC[C@H]1Sc1ccccc1
InChIInChI=1S/C13H17NOS/c15-14-12-9-5-2-6-10-13(12)16-11-7-3-1-4-8-11/h1,3-4,7-8,13,15H,2,5-6,9-10H2/b14-12+/t13-/m1/s1
InChIKeyUHOKDERFGTYXJV-MNWMYKRDSA-N
XLogP3.94
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[2-(1H-benzimidazol-2-ylsulfanyl)cyclooctylidene]hydroxylamine
CID 6264734
(NZ)-N-[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)cyclooctylidene]hydroxylamine
CID 40543877
(NE)-N-[(2R)-2-phenylcycloheptylidene]hydroxylamine
CID 125470084
(NE)-N-[(2R)-2-phenylcyclohexylidene]hydroxylamine
CID 98298121
(NZ)-N-[(2S)-2-phenylcyclohexylidene]hydroxylamine
CID 92524008
(NZ)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclooctylidene]hydroxylamine
CID 18530213
(NE)-N-[(2R)-2-(1-methyltetrazol-5-yl)sulfanylcyclooctylidene]hydroxylamine
CID 98156144
(NZ)-N-(2-ethylsulfanylcyclooctylidene)hydroxylamine
CID 5370419
(NE)-N-(2-benzylcyclooctylidene)hydroxylamine
CID 88834321
(NE)-N-[(2R)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine
CID 98156149
(NE)-N-[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine
CID 40549322
benzoic acid;(NE)-N-(2-chlorocyclooctylidene)hydroxylamine
CID 88816910

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2R)-2-phenylsulfanylcycloheptylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2R)-2-phenylsulfanylcycloheptylidene]hydroxylamine (CID 177450432) is (NE)-N-[(2R)-2-phenylsulfanylcycloheptylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2R)-2-phenylsulfanylcycloheptylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2R)-2-phenylsulfanylcycloheptylidene]hydroxylamine is O/N=C1\CCCCC[C@H]1Sc1ccccc1.
What is the InChIKey of (NE)-N-[(2R)-2-phenylsulfanylcycloheptylidene]hydroxylamine?
The InChIKey is UHOKDERFGTYXJV-MNWMYKRDSA-N. The full InChI is InChI=1S/C13H17NOS/c15-14-12-9-5-2-6-10-13(12)16-11-7-3-1-4-8-11/h1,3-4,7-8,13,15H,2,5-6,9-10H2/b14-12+/t13-/m1/s1.
What are the key properties of (NE)-N-[(2R)-2-phenylsulfanylcycloheptylidene]hydroxylamine?
(NE)-N-[(2R)-2-phenylsulfanylcycloheptylidene]hydroxylamine has a molecular weight of 235.35 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2R)-2-phenylsulfanylcycloheptylidene]hydroxylamine is sourced from PubChem (CID 177450432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).