3-spiro[4.6]undecan-10-ylpropane-1-thiol

C14H26S — CID 146553985

IUPAC3-spiro[4.6]undecan-10-ylpropane-1-thiol
SMILESSCCCC1CCCCC2(CCCC2)C1
InChIInChI=1S/C14H26S/c15-11-5-7-13-6-1-2-8-14(12-13)9-3-4-10-14/h13,15H,1-12H2
InChIKeyKRLFZBYZJNDTRK-UHFFFAOYSA-N
MW226.43 g/mol
LogP4.84
Rot. Bonds3

About 3-spiro[4.6]undecan-10-ylpropane-1-thiol

3-spiro[4.6]undecan-10-ylpropane-1-thiol (PubChem CID 146553985) has the molecular formula C14H26S and a molecular weight of 226.43 g/mol. Its IUPAC name is 3-spiro[4.6]undecan-10-ylpropane-1-thiol.

Molecular Properties

Compound Name3-spiro[4.6]undecan-10-ylpropane-1-thiol
PubChem CID146553985
Molecular FormulaC14H26S
Molecular Weight226.43 g/mol
Exact Mass226.18
IUPAC Name3-spiro[4.6]undecan-10-ylpropane-1-thiol
SMILESSCCCC1CCCCC2(CCCC2)C1
InChIInChI=1S/C14H26S/c15-11-5-7-13-6-1-2-8-14(12-13)9-3-4-10-14/h13,15H,1-12H2
InChIKeyKRLFZBYZJNDTRK-UHFFFAOYSA-N
XLogP4.84
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.43
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;(3S)-3-propylspiro[4.4]nonane
CID 177054830
3-[(3R)-oxan-3-yl]propane-1-thiol
CID 142369160
[(7S)-spiro[2.5]octan-7-yl]methanol
CID 163342255
2-spiro[4.5]decan-9-ylacetic acid
CID 150402729
3-cyclohexadecylpropylcyclohexadecane
CID 57270632
4-cyclopentylbutylcyclohexane
CID 144547696
8-(2,2-dimethylpropyl)spiro[3.5]nonane
CID 140644547
3-(4-methylcyclohexyl)propane-1-thiol
CID 139295204
6-propyl-2-azaspiro[3.5]nonane
CID 170593809
7-prop-2-enylspiro[2.5]octane
CID 163452278
3-cyclobutylpropylcyclohexane
CID 54165208
1,4-dimethylcycloheptane;ethane;2-octylspiro[3.5]nonane;propane
CID 154672549

Frequently Asked Questions

What is the IUPAC name of 3-spiro[4.6]undecan-10-ylpropane-1-thiol?
The IUPAC name of 3-spiro[4.6]undecan-10-ylpropane-1-thiol (CID 146553985) is 3-spiro[4.6]undecan-10-ylpropane-1-thiol.
What is the SMILES notation for 3-spiro[4.6]undecan-10-ylpropane-1-thiol?
The canonical SMILES for 3-spiro[4.6]undecan-10-ylpropane-1-thiol is SCCCC1CCCCC2(CCCC2)C1.
What is the InChIKey of 3-spiro[4.6]undecan-10-ylpropane-1-thiol?
The InChIKey is KRLFZBYZJNDTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26S/c15-11-5-7-13-6-1-2-8-14(12-13)9-3-4-10-14/h13,15H,1-12H2.
What are the key properties of 3-spiro[4.6]undecan-10-ylpropane-1-thiol?
3-spiro[4.6]undecan-10-ylpropane-1-thiol has a molecular weight of 226.43 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-spiro[4.6]undecan-10-ylpropane-1-thiol is sourced from PubChem (CID 146553985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).