lithium;1,2-benzothiazepine;hydroxide

C9H8LiNOS — CID 157392864

IUPAClithium;1,2-benzothiazepine;hydroxide
SMILESC1=Cc2ccccc2SN=C1.[Li+].[OH-]
InChIInChI=1S/C9H7NS.Li.H2O/c1-2-6-9-8(4-1)5-3-7-10-11-9;;/h1-7H;;1H2/q;+1;/p-1
InChIKeyBMFFWWKMYNKECV-UHFFFAOYSA-M
MW185.18 g/mol
LogP-0.38
Rot. Bonds

About lithium;1,2-benzothiazepine;hydroxide

lithium;1,2-benzothiazepine;hydroxide (PubChem CID 157392864) has the molecular formula C9H8LiNOS and a molecular weight of 185.18 g/mol. Its IUPAC name is lithium;1,2-benzothiazepine;hydroxide.

Molecular Properties

Compound Namelithium;1,2-benzothiazepine;hydroxide
PubChem CID157392864
Molecular FormulaC9H8LiNOS
Molecular Weight185.18 g/mol
Exact Mass185.05
IUPAC Namelithium;1,2-benzothiazepine;hydroxide
SMILESC1=Cc2ccccc2SN=C1.[Li+].[OH-]
InChIInChI=1S/C9H7NS.Li.H2O/c1-2-6-9-8(4-1)5-3-7-10-11-9;;/h1-7H;;1H2/q;+1;/p-1
InChIKeyBMFFWWKMYNKECV-UHFFFAOYSA-M
XLogP-0.38
TPSA42.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-benzothiazepine;methanesulfonic acid
CID 172832223
1,2-benzothiazepine;1-(1,1-diphenylbutyl)piperidine
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1H-2-benzazepine
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2H-thiochromene-2-thiol
CID 87476320
1H-1,2-benzodiazepine;gold
CID 159730285
2-ethyl-2H-thiochromene
CID 123384261
10,10a-dihydrobenzo[b][1]benzothiepine
CID 70380636
1-(1,2-benzothiazepin-3-yl)prop-2-en-1-amine
CID 121295251
1,2-benzothiazepine-5-carbaldehyde
CID 174395402
2-(1,2-benzothiazepin-3-yl)acetamide
CID 70304362
1,2-benzothiazepin-3-yl carbamate
CID 174157496
(3Z,5Z)-1-benzazocine;hydrochloride
CID 19012256

Frequently Asked Questions

What is the IUPAC name of lithium;1,2-benzothiazepine;hydroxide?
The IUPAC name of lithium;1,2-benzothiazepine;hydroxide (CID 157392864) is lithium;1,2-benzothiazepine;hydroxide.
What is the SMILES notation for lithium;1,2-benzothiazepine;hydroxide?
The canonical SMILES for lithium;1,2-benzothiazepine;hydroxide is C1=Cc2ccccc2SN=C1.[Li+].[OH-].
What is the InChIKey of lithium;1,2-benzothiazepine;hydroxide?
The InChIKey is BMFFWWKMYNKECV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7NS.Li.H2O/c1-2-6-9-8(4-1)5-3-7-10-11-9;;/h1-7H;;1H2/q;+1;/p-1.
What are the key properties of lithium;1,2-benzothiazepine;hydroxide?
lithium;1,2-benzothiazepine;hydroxide has a molecular weight of 185.18 g/mol, XLogP of -0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1,2-benzothiazepine;hydroxide is sourced from PubChem (CID 157392864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).