6-(2-sulfanylethyl)bicyclo[2.2.1]heptane-2-thiol

C9H16S2 — CID 122440979

IUPAC6-(2-sulfanylethyl)bicyclo[2.2.1]heptane-2-thiol
SMILESSCCC1CC2CC(S)C1C2
InChIInChI=1S/C9H16S2/c10-2-1-7-3-6-4-8(7)9(11)5-6/h6-11H,1-5H2
InChIKeyQSQHDIRNTOUFTL-UHFFFAOYSA-N
MW188.36 g/mol
LogP2.65
Rot. Bonds2

About 6-(2-sulfanylethyl)bicyclo[2.2.1]heptane-2-thiol

6-(2-sulfanylethyl)bicyclo[2.2.1]heptane-2-thiol (PubChem CID 122440979) has the molecular formula C9H16S2 and a molecular weight of 188.36 g/mol. Its IUPAC name is 6-(2-sulfanylethyl)bicyclo[2.2.1]heptane-2-thiol.

Molecular Properties

Compound Name6-(2-sulfanylethyl)bicyclo[2.2.1]heptane-2-thiol
PubChem CID122440979
Molecular FormulaC9H16S2
Molecular Weight188.36 g/mol
Exact Mass188.07
IUPAC Name6-(2-sulfanylethyl)bicyclo[2.2.1]heptane-2-thiol
SMILESSCCC1CC2CC(S)C1C2
InChIInChI=1S/C9H16S2/c10-2-1-7-3-6-4-8(7)9(11)5-6/h6-11H,1-5H2
InChIKeyQSQHDIRNTOUFTL-UHFFFAOYSA-N
XLogP2.65
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.36
LogP ≤ 52.65
H-Bond Donors ≤ 52
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-(2-sulfanylethyl)bicyclo[2.2.1]heptane-2-thiol?
The IUPAC name of 6-(2-sulfanylethyl)bicyclo[2.2.1]heptane-2-thiol (CID 122440979) is 6-(2-sulfanylethyl)bicyclo[2.2.1]heptane-2-thiol.
What is the SMILES notation for 6-(2-sulfanylethyl)bicyclo[2.2.1]heptane-2-thiol?
The canonical SMILES for 6-(2-sulfanylethyl)bicyclo[2.2.1]heptane-2-thiol is SCCC1CC2CC(S)C1C2.
What is the InChIKey of 6-(2-sulfanylethyl)bicyclo[2.2.1]heptane-2-thiol?
The InChIKey is QSQHDIRNTOUFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S2/c10-2-1-7-3-6-4-8(7)9(11)5-6/h6-11H,1-5H2.
What are the key properties of 6-(2-sulfanylethyl)bicyclo[2.2.1]heptane-2-thiol?
6-(2-sulfanylethyl)bicyclo[2.2.1]heptane-2-thiol has a molecular weight of 188.36 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-sulfanylethyl)bicyclo[2.2.1]heptane-2-thiol is sourced from PubChem (CID 122440979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).