6-methoxyspiro[3.3]heptane-2-thiol

C8H14OS — CID 155973495

IUPAC6-methoxyspiro[3.3]heptane-2-thiol
SMILESCOC1CC2(CC(S)C2)C1
InChIInChI=1S/C8H14OS/c1-9-6-2-8(3-6)4-7(10)5-8/h6-7,10H,2-5H2,1H3
InChIKeyLHOXJRDRKHPFJK-UHFFFAOYSA-N
MW158.27 g/mol
LogP1.87
Rot. Bonds1

About 6-methoxyspiro[3.3]heptane-2-thiol

6-methoxyspiro[3.3]heptane-2-thiol (PubChem CID 155973495) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 6-methoxyspiro[3.3]heptane-2-thiol.

Molecular Properties

Compound Name6-methoxyspiro[3.3]heptane-2-thiol
PubChem CID155973495
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name6-methoxyspiro[3.3]heptane-2-thiol
SMILESCOC1CC2(CC(S)C2)C1
InChIInChI=1S/C8H14OS/c1-9-6-2-8(3-6)4-7(10)5-8/h6-7,10H,2-5H2,1H3
InChIKeyLHOXJRDRKHPFJK-UHFFFAOYSA-N
XLogP1.87
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxyspiro[3.3]heptane-2-thiol?
The IUPAC name of 6-methoxyspiro[3.3]heptane-2-thiol (CID 155973495) is 6-methoxyspiro[3.3]heptane-2-thiol.
What is the SMILES notation for 6-methoxyspiro[3.3]heptane-2-thiol?
The canonical SMILES for 6-methoxyspiro[3.3]heptane-2-thiol is COC1CC2(CC(S)C2)C1.
What is the InChIKey of 6-methoxyspiro[3.3]heptane-2-thiol?
The InChIKey is LHOXJRDRKHPFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-9-6-2-8(3-6)4-7(10)5-8/h6-7,10H,2-5H2,1H3.
What are the key properties of 6-methoxyspiro[3.3]heptane-2-thiol?
6-methoxyspiro[3.3]heptane-2-thiol has a molecular weight of 158.27 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxyspiro[3.3]heptane-2-thiol is sourced from PubChem (CID 155973495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).