(4Z)-4-[(4-methylphenyl)sulfanylhydrazinylidene]oxepane

C13H18N2OS — CID 177183086

IUPAC(4Z)-4-[(4-methylphenyl)sulfanylhydrazinylidene]oxepane
SMILESCc1ccc(SN/N=C2/CCCOCC2)cc1
InChIInChI=1S/C13H18N2OS/c1-11-4-6-13(7-5-11)17-15-14-12-3-2-9-16-10-8-12/h4-7,15H,2-3,8-10H2,1H3/b14-12-
InChIKeyHIPFZMXABDVYAH-OWBHPGMISA-N
MW250.37 g/mol
LogP3.15
Rot. Bonds3

About (4Z)-4-[(4-methylphenyl)sulfanylhydrazinylidene]oxepane

(4Z)-4-[(4-methylphenyl)sulfanylhydrazinylidene]oxepane (PubChem CID 177183086) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is (4Z)-4-[(4-methylphenyl)sulfanylhydrazinylidene]oxepane.

Molecular Properties

Compound Name(4Z)-4-[(4-methylphenyl)sulfanylhydrazinylidene]oxepane
PubChem CID177183086
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name(4Z)-4-[(4-methylphenyl)sulfanylhydrazinylidene]oxepane
SMILESCc1ccc(SN/N=C2/CCCOCC2)cc1
InChIInChI=1S/C13H18N2OS/c1-11-4-6-13(7-5-11)17-15-14-12-3-2-9-16-10-8-12/h4-7,15H,2-3,8-10H2,1H3/b14-12-
InChIKeyHIPFZMXABDVYAH-OWBHPGMISA-N
XLogP3.15
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-methylphenyl)sulfanylhydrazinylidene]oxepane?
The IUPAC name of (4Z)-4-[(4-methylphenyl)sulfanylhydrazinylidene]oxepane (CID 177183086) is (4Z)-4-[(4-methylphenyl)sulfanylhydrazinylidene]oxepane.
What is the SMILES notation for (4Z)-4-[(4-methylphenyl)sulfanylhydrazinylidene]oxepane?
The canonical SMILES for (4Z)-4-[(4-methylphenyl)sulfanylhydrazinylidene]oxepane is Cc1ccc(SN/N=C2/CCCOCC2)cc1.
What is the InChIKey of (4Z)-4-[(4-methylphenyl)sulfanylhydrazinylidene]oxepane?
The InChIKey is HIPFZMXABDVYAH-OWBHPGMISA-N. The full InChI is InChI=1S/C13H18N2OS/c1-11-4-6-13(7-5-11)17-15-14-12-3-2-9-16-10-8-12/h4-7,15H,2-3,8-10H2,1H3/b14-12-.
What are the key properties of (4Z)-4-[(4-methylphenyl)sulfanylhydrazinylidene]oxepane?
(4Z)-4-[(4-methylphenyl)sulfanylhydrazinylidene]oxepane has a molecular weight of 250.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-methylphenyl)sulfanylhydrazinylidene]oxepane is sourced from PubChem (CID 177183086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).