2-(9-borabicyclo[3.3.1]nonan-9-yloxy)hexane-1-thiol

C14H27BOS — CID 544088

IUPAC2-(9-borabicyclo[3.3.1]nonan-9-yloxy)hexane-1-thiol
SMILESCCCCC(CS)OB1C2CCCC1CCC2
InChIInChI=1S/C14H27BOS/c1-2-3-10-14(11-17)16-15-12-6-4-7-13(15)9-5-8-12/h12-14,17H,2-11H2,1H3
InChIKeyMMRNQFRHDAVXPX-UHFFFAOYSA-N
MW254.25 g/mol
LogP4.59
Rot. Bonds6

About 2-(9-borabicyclo[3.3.1]nonan-9-yloxy)hexane-1-thiol

2-(9-borabicyclo[3.3.1]nonan-9-yloxy)hexane-1-thiol (PubChem CID 544088) has the molecular formula C14H27BOS and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-(9-borabicyclo[3.3.1]nonan-9-yloxy)hexane-1-thiol.

Molecular Properties

Compound Name2-(9-borabicyclo[3.3.1]nonan-9-yloxy)hexane-1-thiol
PubChem CID544088
Molecular FormulaC14H27BOS
Molecular Weight254.25 g/mol
Exact Mass254.19
IUPAC Name2-(9-borabicyclo[3.3.1]nonan-9-yloxy)hexane-1-thiol
SMILESCCCCC(CS)OB1C2CCCC1CCC2
InChIInChI=1S/C14H27BOS/c1-2-3-10-14(11-17)16-15-12-6-4-7-13(15)9-5-8-12/h12-14,17H,2-11H2,1H3
InChIKeyMMRNQFRHDAVXPX-UHFFFAOYSA-N
XLogP4.59
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 54.59
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

9-hexoxy-9-borabicyclo[3.3.1]nonane
CID 86146265
1-cyclopropylpentane-1-thiol
CID 173024263
octan-4-ylperoxycyclohexane
CID 175376099
9-(6-methylhept-6-en-4-yn-3-yloxy)-9-borabicyclo[3.3.1]nonane
CID 86227124
1-[(1R,2R)-2-methylcyclopentyl]pentan-1-ol
CID 102037625
di(cyclobutyl)-[1-di(cyclobutyl)phosphanylpentyl]phosphane
CID 90109069
5-ethoxynonane
CID 91187482
nonan-5-yl hypofluorite
CID 174958722
di(octan-4-yloxy)iodanium
CID 175807144
1-(1-hydroxypentyl)-4-methylcyclohexan-1-ol
CID 103452288
trimethyl-[9-[(4S,5R)-5-propa-1,2-dienyldecan-4-yl]oxy-9-borabicyclo[3.3.2]decan-10-yl]silane
CID 101480785
tributyl(cyclohexyloxy)phosphanium
CID 23415292

Frequently Asked Questions

What is the IUPAC name of 2-(9-borabicyclo[3.3.1]nonan-9-yloxy)hexane-1-thiol?
The IUPAC name of 2-(9-borabicyclo[3.3.1]nonan-9-yloxy)hexane-1-thiol (CID 544088) is 2-(9-borabicyclo[3.3.1]nonan-9-yloxy)hexane-1-thiol.
What is the SMILES notation for 2-(9-borabicyclo[3.3.1]nonan-9-yloxy)hexane-1-thiol?
The canonical SMILES for 2-(9-borabicyclo[3.3.1]nonan-9-yloxy)hexane-1-thiol is CCCCC(CS)OB1C2CCCC1CCC2.
What is the InChIKey of 2-(9-borabicyclo[3.3.1]nonan-9-yloxy)hexane-1-thiol?
The InChIKey is MMRNQFRHDAVXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BOS/c1-2-3-10-14(11-17)16-15-12-6-4-7-13(15)9-5-8-12/h12-14,17H,2-11H2,1H3.
What are the key properties of 2-(9-borabicyclo[3.3.1]nonan-9-yloxy)hexane-1-thiol?
2-(9-borabicyclo[3.3.1]nonan-9-yloxy)hexane-1-thiol has a molecular weight of 254.25 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-borabicyclo[3.3.1]nonan-9-yloxy)hexane-1-thiol is sourced from PubChem (CID 544088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).