9-[(2-methylpropan-2-yl)oxy]nonane-1-thiol

C13H28OS — CID 105344392

IUPAC9-[(2-methylpropan-2-yl)oxy]nonane-1-thiol
SMILESCC(C)(C)OCCCCCCCCCS
InChIInChI=1S/C13H28OS/c1-13(2,3)14-11-9-7-5-4-6-8-10-12-15/h15H,4-12H2,1-3H3
InChIKeyBAKAVAGGTDHXOV-UHFFFAOYSA-N
MW232.43 g/mol
LogP4.46
Rot. Bonds9

About 9-[(2-methylpropan-2-yl)oxy]nonane-1-thiol

9-[(2-methylpropan-2-yl)oxy]nonane-1-thiol (PubChem CID 105344392) has the molecular formula C13H28OS and a molecular weight of 232.43 g/mol. Its IUPAC name is 9-[(2-methylpropan-2-yl)oxy]nonane-1-thiol.

Molecular Properties

Compound Name9-[(2-methylpropan-2-yl)oxy]nonane-1-thiol
PubChem CID105344392
Molecular FormulaC13H28OS
Molecular Weight232.43 g/mol
Exact Mass232.19
IUPAC Name9-[(2-methylpropan-2-yl)oxy]nonane-1-thiol
SMILESCC(C)(C)OCCCCCCCCCS
InChIInChI=1S/C13H28OS/c1-13(2,3)14-11-9-7-5-4-6-8-10-12-15/h15H,4-12H2,1-3H3
InChIKeyBAKAVAGGTDHXOV-UHFFFAOYSA-N
XLogP4.46
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane
CID 22907243
1-ethoxy-5-[(2-methylpropan-2-yl)oxy]pentane
CID 88911131
lithium;hydride;1-[(2-methylpropan-2-yl)oxy]octane
CID 174475120
4-[(2-methylpropan-2-yl)oxy]butan-1-amine
CID 18672802
1-fluoro-4-[(2-methylpropan-2-yl)oxy]butane
CID 166005910
1-[4-(2,2-dimethylpropoxy)butoxy]-5-[(2-methylpropan-2-yl)oxy]pentane
CID 131972636
11-[(2-methylpropan-2-yl)oxy]undec-1-yne
CID 15673920
5-[(2-methylpropan-2-yl)oxy]pentyl formate
CID 54572976
6,6-dimethyl-1-[5-[(2-methylpropan-2-yl)oxy]pentoxy]heptane
CID 159349044
12-[(2-methylpropan-2-yl)oxy]dodec-2-yne
CID 11053728
2-[2-[2-[2-[2-[13-[(2-methylpropan-2-yl)oxy]tridecoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 139595009
[methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silylidene]zirconium(2+)
CID 172680928

Frequently Asked Questions

What is the IUPAC name of 9-[(2-methylpropan-2-yl)oxy]nonane-1-thiol?
The IUPAC name of 9-[(2-methylpropan-2-yl)oxy]nonane-1-thiol (CID 105344392) is 9-[(2-methylpropan-2-yl)oxy]nonane-1-thiol.
What is the SMILES notation for 9-[(2-methylpropan-2-yl)oxy]nonane-1-thiol?
The canonical SMILES for 9-[(2-methylpropan-2-yl)oxy]nonane-1-thiol is CC(C)(C)OCCCCCCCCCS.
What is the InChIKey of 9-[(2-methylpropan-2-yl)oxy]nonane-1-thiol?
The InChIKey is BAKAVAGGTDHXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28OS/c1-13(2,3)14-11-9-7-5-4-6-8-10-12-15/h15H,4-12H2,1-3H3.
What are the key properties of 9-[(2-methylpropan-2-yl)oxy]nonane-1-thiol?
9-[(2-methylpropan-2-yl)oxy]nonane-1-thiol has a molecular weight of 232.43 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-methylpropan-2-yl)oxy]nonane-1-thiol is sourced from PubChem (CID 105344392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).