9-(3-methoxycyclohexyl)oxynonane-1-thiol

C16H32O2S — CID 105344459

IUPAC9-(3-methoxycyclohexyl)oxynonane-1-thiol
SMILESCOC1CCCC(OCCCCCCCCCS)C1
InChIInChI=1S/C16H32O2S/c1-17-15-10-9-11-16(14-15)18-12-7-5-3-2-4-6-8-13-19/h15-16,19H,2-14H2,1H3
InChIKeyZCTPWCWQLPHJLQ-UHFFFAOYSA-N
MW288.50 g/mol
LogP4.62
Rot. Bonds11

About 9-(3-methoxycyclohexyl)oxynonane-1-thiol

9-(3-methoxycyclohexyl)oxynonane-1-thiol (PubChem CID 105344459) has the molecular formula C16H32O2S and a molecular weight of 288.50 g/mol. Its IUPAC name is 9-(3-methoxycyclohexyl)oxynonane-1-thiol.

Molecular Properties

Compound Name9-(3-methoxycyclohexyl)oxynonane-1-thiol
PubChem CID105344459
Molecular FormulaC16H32O2S
Molecular Weight288.50 g/mol
Exact Mass288.21
IUPAC Name9-(3-methoxycyclohexyl)oxynonane-1-thiol
SMILESCOC1CCCC(OCCCCCCCCCS)C1
InChIInChI=1S/C16H32O2S/c1-17-15-10-9-11-16(14-15)18-12-7-5-3-2-4-6-8-13-19/h15-16,19H,2-14H2,1H3
InChIKeyZCTPWCWQLPHJLQ-UHFFFAOYSA-N
XLogP4.62
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.50
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-Sulfanylpropoxy)cyclohexyl]oxypropane-2-thiol
CID 91235522
1,3-Dioctoxycyclohexane
CID 140422336
1,3-Didecoxycyclohexane
CID 142724739
1,3-Didodecoxycyclohexane
CID 142724768
1,3-Di(undecoxy)cyclohexane
CID 142724781
1,3-Di(nonoxy)cyclohexane
CID 142724797
1,3-Didodecoxy-5-methoxycyclohexane
CID 145816974
4-(3-Methoxycyclohexyl)oxybutane-1-thiol
CID 80014063
3-(3-Methoxycyclohexyl)oxypropane-1-thiol
CID 80014064
2-(3-Methoxycyclohexyl)oxyethanethiol
CID 80014335
5-(3-Methoxycyclohexyl)oxypentane-1-thiol
CID 80014772
6-(3-Methoxycyclohexyl)oxyhexane-1-thiol
CID 80014952

Frequently Asked Questions

What is the IUPAC name of 9-(3-methoxycyclohexyl)oxynonane-1-thiol?
The IUPAC name of 9-(3-methoxycyclohexyl)oxynonane-1-thiol (CID 105344459) is 9-(3-methoxycyclohexyl)oxynonane-1-thiol.
What is the SMILES notation for 9-(3-methoxycyclohexyl)oxynonane-1-thiol?
The canonical SMILES for 9-(3-methoxycyclohexyl)oxynonane-1-thiol is COC1CCCC(OCCCCCCCCCS)C1.
What is the InChIKey of 9-(3-methoxycyclohexyl)oxynonane-1-thiol?
The InChIKey is ZCTPWCWQLPHJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2S/c1-17-15-10-9-11-16(14-15)18-12-7-5-3-2-4-6-8-13-19/h15-16,19H,2-14H2,1H3.
What are the key properties of 9-(3-methoxycyclohexyl)oxynonane-1-thiol?
9-(3-methoxycyclohexyl)oxynonane-1-thiol has a molecular weight of 288.50 g/mol, XLogP of 4.62, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methoxycyclohexyl)oxynonane-1-thiol is sourced from PubChem (CID 105344459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).