1-[(7S)-2,2-difluoro-6-oxaspiro[3.5]nonan-7-yl]ethanethiol

C10H16F2OS — CID 170130323

IUPAC1-[(7S)-2,2-difluoro-6-oxaspiro[3.5]nonan-7-yl]ethanethiol
SMILESCC(S)[C@@H]1CCC2(CO1)CC(F)(F)C2
InChIInChI=1S/C10H16F2OS/c1-7(14)8-2-3-9(6-13-8)4-10(11,12)5-9/h7-8,14H,2-6H2,1H3/t7?,8-/m0/s1
InChIKeyOJTIEGHPNPAOFH-MQWKRIRWSA-N
MW222.30 g/mol
LogP2.90
Rot. Bonds1

About 1-[(7S)-2,2-difluoro-6-oxaspiro[3.5]nonan-7-yl]ethanethiol

1-[(7S)-2,2-difluoro-6-oxaspiro[3.5]nonan-7-yl]ethanethiol (PubChem CID 170130323) has the molecular formula C10H16F2OS and a molecular weight of 222.30 g/mol. Its IUPAC name is 1-[(7S)-2,2-difluoro-6-oxaspiro[3.5]nonan-7-yl]ethanethiol.

Molecular Properties

Compound Name1-[(7S)-2,2-difluoro-6-oxaspiro[3.5]nonan-7-yl]ethanethiol
PubChem CID170130323
Molecular FormulaC10H16F2OS
Molecular Weight222.30 g/mol
Exact Mass222.09
IUPAC Name1-[(7S)-2,2-difluoro-6-oxaspiro[3.5]nonan-7-yl]ethanethiol
SMILESCC(S)[C@@H]1CCC2(CO1)CC(F)(F)C2
InChIInChI=1S/C10H16F2OS/c1-7(14)8-2-3-9(6-13-8)4-10(11,12)5-9/h7-8,14H,2-6H2,1H3/t7?,8-/m0/s1
InChIKeyOJTIEGHPNPAOFH-MQWKRIRWSA-N
XLogP2.90
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-2-propan-2-yloxane;ethane
CID 142101718
1-(oxiran-2-yl)ethanethiol
CID 141230840
(2,2-difluoro-6-oxaspiro[3.4]octan-7-yl)methanol
CID 162422509
6-(4,4-difluorocyclohexyl)-2,2-difluorospiro[3.3]heptane
CID 178021651
7-ethenyl-2,2-difluorospiro[3.5]nonane
CID 178020956
(8,8-difluoro-2-oxaspiro[4.4]nonan-3-yl)methanol
CID 162422511
2,2-difluoro-6-propan-2-ylspiro[2.5]octane
CID 169067796
1-fluoro-1-methyl-3-propan-2-ylcyclopentane
CID 118410768
4-propan-2-yl-2-oxabicyclo[2.2.2]octane
CID 21352050
8,8-difluoro-2-oxaspiro[4.4]nonane-3-carboxylic acid
CID 162422513
2,7-di(propan-2-yl)-1,6-dioxaspiro[4.4]nonane
CID 134997635
6-(1,1-difluoroethyl)-2,2-difluoro-6-propan-2-ylspiro[3.3]heptane
CID 174262930

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-2,2-difluoro-6-oxaspiro[3.5]nonan-7-yl]ethanethiol?
The IUPAC name of 1-[(7S)-2,2-difluoro-6-oxaspiro[3.5]nonan-7-yl]ethanethiol (CID 170130323) is 1-[(7S)-2,2-difluoro-6-oxaspiro[3.5]nonan-7-yl]ethanethiol.
What is the SMILES notation for 1-[(7S)-2,2-difluoro-6-oxaspiro[3.5]nonan-7-yl]ethanethiol?
The canonical SMILES for 1-[(7S)-2,2-difluoro-6-oxaspiro[3.5]nonan-7-yl]ethanethiol is CC(S)[C@@H]1CCC2(CO1)CC(F)(F)C2.
What is the InChIKey of 1-[(7S)-2,2-difluoro-6-oxaspiro[3.5]nonan-7-yl]ethanethiol?
The InChIKey is OJTIEGHPNPAOFH-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H16F2OS/c1-7(14)8-2-3-9(6-13-8)4-10(11,12)5-9/h7-8,14H,2-6H2,1H3/t7?,8-/m0/s1.
What are the key properties of 1-[(7S)-2,2-difluoro-6-oxaspiro[3.5]nonan-7-yl]ethanethiol?
1-[(7S)-2,2-difluoro-6-oxaspiro[3.5]nonan-7-yl]ethanethiol has a molecular weight of 222.30 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-2,2-difluoro-6-oxaspiro[3.5]nonan-7-yl]ethanethiol is sourced from PubChem (CID 170130323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).