(NE)-N-[5-(4-methylphenyl)dithiolan-3-ylidene]hydroxylamine

C10H11NOS2 — CID 89301386

IUPAC(NE)-N-[5-(4-methylphenyl)dithiolan-3-ylidene]hydroxylamine
SMILESCc1ccc(C2C/C(=N\O)SS2)cc1
InChIInChI=1S/C10H11NOS2/c1-7-2-4-8(5-3-7)9-6-10(11-12)14-13-9/h2-5,9,12H,6H2,1H3/b11-10+
InChIKeySEXLNHFWKPWQSM-ZHACJKMWSA-N
MW225.34 g/mol
LogP3.61
Rot. Bonds1

About (NE)-N-[5-(4-methylphenyl)dithiolan-3-ylidene]hydroxylamine

(NE)-N-[5-(4-methylphenyl)dithiolan-3-ylidene]hydroxylamine (PubChem CID 89301386) has the molecular formula C10H11NOS2 and a molecular weight of 225.34 g/mol. Its IUPAC name is (NE)-N-[5-(4-methylphenyl)dithiolan-3-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[5-(4-methylphenyl)dithiolan-3-ylidene]hydroxylamine
PubChem CID89301386
Molecular FormulaC10H11NOS2
Molecular Weight225.34 g/mol
Exact Mass225.03
IUPAC Name(NE)-N-[5-(4-methylphenyl)dithiolan-3-ylidene]hydroxylamine
SMILESCc1ccc(C2C/C(=N\O)SS2)cc1
InChIInChI=1S/C10H11NOS2/c1-7-2-4-8(5-3-7)9-6-10(11-12)14-13-9/h2-5,9,12H,6H2,1H3/b11-10+
InChIKeySEXLNHFWKPWQSM-ZHACJKMWSA-N
XLogP3.61
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[5-(4-methylphenyl)dithiolan-3-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[5-(4-methylphenyl)dithiolan-3-ylidene]hydroxylamine (CID 89301386) is (NE)-N-[5-(4-methylphenyl)dithiolan-3-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[5-(4-methylphenyl)dithiolan-3-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[5-(4-methylphenyl)dithiolan-3-ylidene]hydroxylamine is Cc1ccc(C2C/C(=N\O)SS2)cc1.
What is the InChIKey of (NE)-N-[5-(4-methylphenyl)dithiolan-3-ylidene]hydroxylamine?
The InChIKey is SEXLNHFWKPWQSM-ZHACJKMWSA-N. The full InChI is InChI=1S/C10H11NOS2/c1-7-2-4-8(5-3-7)9-6-10(11-12)14-13-9/h2-5,9,12H,6H2,1H3/b11-10+.
What are the key properties of (NE)-N-[5-(4-methylphenyl)dithiolan-3-ylidene]hydroxylamine?
(NE)-N-[5-(4-methylphenyl)dithiolan-3-ylidene]hydroxylamine has a molecular weight of 225.34 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[5-(4-methylphenyl)dithiolan-3-ylidene]hydroxylamine is sourced from PubChem (CID 89301386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).