(NE)-N-[(2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methylidene]hydroxylamine

C17H16ClNOS2 — CID 12619952

IUPAC(NE)-N-[(2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methylidene]hydroxylamine
SMILESO/N=C(\c1ccccc1Cl)C1(c2ccccc2)SCCCS1
InChIInChI=1S/C17H16ClNOS2/c18-15-10-5-4-9-14(15)16(19-20)17(21-11-6-12-22-17)13-7-2-1-3-8-13/h1-5,7-10,20H,6,11-12H2/b19-16+
InChIKeyIEAVZAHAJSHKOB-KNTRCKAVSA-N
MW349.91 g/mol
LogP5.24
Rot. Bonds3

About (NE)-N-[(2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methylidene]hydroxylamine

(NE)-N-[(2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methylidene]hydroxylamine (PubChem CID 12619952) has the molecular formula C17H16ClNOS2 and a molecular weight of 349.91 g/mol. Its IUPAC name is (NE)-N-[(2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methylidene]hydroxylamine
PubChem CID12619952
Molecular FormulaC17H16ClNOS2
Molecular Weight349.91 g/mol
Exact Mass349.04
IUPAC Name(NE)-N-[(2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methylidene]hydroxylamine
SMILESO/N=C(\c1ccccc1Cl)C1(c2ccccc2)SCCCS1
InChIInChI=1S/C17H16ClNOS2/c18-15-10-5-4-9-14(15)16(19-20)17(21-11-6-12-22-17)13-7-2-1-3-8-13/h1-5,7-10,20H,6,11-12H2/b19-16+
InChIKeyIEAVZAHAJSHKOB-KNTRCKAVSA-N
XLogP5.24
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.91
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-chloro-N'-hydroxybenzenecarboximidamide
CID 3748706
(2-chlorophenyl)-(1-phenylcyclopropyl)methanone
CID 63080543
bis(2-chloro-N'-hydroxybenzenecarboximidamide);dihydrate
CID 139071341
4-(2-phenyl-1,3-dithian-2-yl)benzoic acid
CID 19599883
(NZ)-N-[(2,6-dichlorophenyl)-phenylmethylidene]hydroxylamine
CID 101190052
2-chloro-N-[(1-phenylcyclopentyl)methyl]benzamide
CID 847347
(1-aminocyclopropyl)-(2-chlorophenyl)methanone
CID 116576455
trans-(1R,2R)-1,2-diphenylcyclohexane-1,2-diol
CID 15915235
N-[(5-chloro-2-iodophenyl)-(2-chlorophenyl)methylidene]hydroxylamine
CID 71411533
(2-chlorophenyl)-(2-methylthiolan-2-yl)methanol
CID 105079871
N'-hydroxy-1-phenylcyclopentane-1-carboximidamide
CID 87165177
(3R)-3-phenylthian-3-ol
CID 124510207

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methylidene]hydroxylamine (CID 12619952) is (NE)-N-[(2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methylidene]hydroxylamine is O/N=C(\c1ccccc1Cl)C1(c2ccccc2)SCCCS1.
What is the InChIKey of (NE)-N-[(2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methylidene]hydroxylamine?
The InChIKey is IEAVZAHAJSHKOB-KNTRCKAVSA-N. The full InChI is InChI=1S/C17H16ClNOS2/c18-15-10-5-4-9-14(15)16(19-20)17(21-11-6-12-22-17)13-7-2-1-3-8-13/h1-5,7-10,20H,6,11-12H2/b19-16+.
What are the key properties of (NE)-N-[(2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methylidene]hydroxylamine?
(NE)-N-[(2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methylidene]hydroxylamine has a molecular weight of 349.91 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methylidene]hydroxylamine is sourced from PubChem (CID 12619952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).