(1,6,6-trimethylazepan-4-yl)borinothioic acid

C9H20BNS — CID 143641729

IUPAC(1,6,6-trimethylazepan-4-yl)borinothioic acid
SMILESCN1CCC(BS)CC(C)(C)C1
InChIInChI=1S/C9H20BNS/c1-9(2)6-8(10-12)4-5-11(3)7-9/h8,10,12H,4-7H2,1-3H3
InChIKeyAIWGBXUSIXVHAI-UHFFFAOYSA-N
MW185.15 g/mol
LogP1.81
Rot. Bonds1

About (1,6,6-trimethylazepan-4-yl)borinothioic acid

(1,6,6-trimethylazepan-4-yl)borinothioic acid (PubChem CID 143641729) has the molecular formula C9H20BNS and a molecular weight of 185.15 g/mol. Its IUPAC name is (1,6,6-trimethylazepan-4-yl)borinothioic acid.

Molecular Properties

Compound Name(1,6,6-trimethylazepan-4-yl)borinothioic acid
PubChem CID143641729
Molecular FormulaC9H20BNS
Molecular Weight185.15 g/mol
Exact Mass185.14
IUPAC Name(1,6,6-trimethylazepan-4-yl)borinothioic acid
SMILESCN1CCC(BS)CC(C)(C)C1
InChIInChI=1S/C9H20BNS/c1-9(2)6-8(10-12)4-5-11(3)7-9/h8,10,12H,4-7H2,1-3H3
InChIKeyAIWGBXUSIXVHAI-UHFFFAOYSA-N
XLogP1.81
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.15
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-1,3,3-trimethylazepane
CID 155199677
5-ethyl-1,3,3-trimethylazocane
CID 91139263
methane;1,3,3-trimethylpyrrolidine
CID 158632756
(3S)-1,5,5-trimethylpiperidin-3-ol
CID 166894829
1,3,3,5,7,7-hexamethyl-1,5-diazonane
CID 167025577
methoxymethane;1,3,3-trimethylpyrrolidine
CID 166534043
1,3,3-trimethylazepane
CID 18711354
methanethiol;1,4,4-trimethylpiperidine
CID 178113124
6-butan-2-yl-1,3,3,5,5-pentamethylazocane;uranium
CID 144835868
3,3-difluoro-1,4-dimethylpiperidine
CID 23395561
3,3-difluoro-1,4-dimethylpiperidine;ethane
CID 143933716
1,9-dimethyl-3,9-diazatricyclo[4.4.1.03,11]undecane
CID 144812611

Frequently Asked Questions

What is the IUPAC name of (1,6,6-trimethylazepan-4-yl)borinothioic acid?
The IUPAC name of (1,6,6-trimethylazepan-4-yl)borinothioic acid (CID 143641729) is (1,6,6-trimethylazepan-4-yl)borinothioic acid.
What is the SMILES notation for (1,6,6-trimethylazepan-4-yl)borinothioic acid?
The canonical SMILES for (1,6,6-trimethylazepan-4-yl)borinothioic acid is CN1CCC(BS)CC(C)(C)C1.
What is the InChIKey of (1,6,6-trimethylazepan-4-yl)borinothioic acid?
The InChIKey is AIWGBXUSIXVHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20BNS/c1-9(2)6-8(10-12)4-5-11(3)7-9/h8,10,12H,4-7H2,1-3H3.
What are the key properties of (1,6,6-trimethylazepan-4-yl)borinothioic acid?
(1,6,6-trimethylazepan-4-yl)borinothioic acid has a molecular weight of 185.15 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6,6-trimethylazepan-4-yl)borinothioic acid is sourced from PubChem (CID 143641729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).