1,2,3,4,5-benzopentathiepin-6-amine;hydrochloride

C6H6ClNS5 — CID 118727323

IUPAC1,2,3,4,5-benzopentathiepin-6-amine;hydrochloride
SMILESCl.Nc1cccc2c1SSSSS2
InChIInChI=1S/C6H5NS5.ClH/c7-4-2-1-3-5-6(4)9-11-12-10-8-5;/h1-3H,7H2;1H
InChIKeyLVDPHZGWBBUPCT-UHFFFAOYSA-N
MW287.91 g/mol
LogP4.75
Rot. Bonds

About 1,2,3,4,5-benzopentathiepin-6-amine;hydrochloride

1,2,3,4,5-benzopentathiepin-6-amine;hydrochloride (PubChem CID 118727323) has the molecular formula C6H6ClNS5 and a molecular weight of 287.91 g/mol. Its IUPAC name is 1,2,3,4,5-benzopentathiepin-6-amine;hydrochloride.

Molecular Properties

Compound Name1,2,3,4,5-benzopentathiepin-6-amine;hydrochloride
PubChem CID118727323
Molecular FormulaC6H6ClNS5
Molecular Weight287.91 g/mol
Exact Mass286.88
IUPAC Name1,2,3,4,5-benzopentathiepin-6-amine;hydrochloride
SMILESCl.Nc1cccc2c1SSSSS2
InChIInChI=1S/C6H5NS5.ClH/c7-4-2-1-3-5-6(4)9-11-12-10-8-5;/h1-3H,7H2;1H
InChIKeyLVDPHZGWBBUPCT-UHFFFAOYSA-N
XLogP4.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.91
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-benzopentathiepin-6-amine;hydrochloride?
The IUPAC name of 1,2,3,4,5-benzopentathiepin-6-amine;hydrochloride (CID 118727323) is 1,2,3,4,5-benzopentathiepin-6-amine;hydrochloride.
What is the SMILES notation for 1,2,3,4,5-benzopentathiepin-6-amine;hydrochloride?
The canonical SMILES for 1,2,3,4,5-benzopentathiepin-6-amine;hydrochloride is Cl.Nc1cccc2c1SSSSS2.
What is the InChIKey of 1,2,3,4,5-benzopentathiepin-6-amine;hydrochloride?
The InChIKey is LVDPHZGWBBUPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NS5.ClH/c7-4-2-1-3-5-6(4)9-11-12-10-8-5;/h1-3H,7H2;1H.
What are the key properties of 1,2,3,4,5-benzopentathiepin-6-amine;hydrochloride?
1,2,3,4,5-benzopentathiepin-6-amine;hydrochloride has a molecular weight of 287.91 g/mol, XLogP of 4.75, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-benzopentathiepin-6-amine;hydrochloride is sourced from PubChem (CID 118727323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).