6-[2-[2-(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)ethylsulfanyl]ethyl]bicyclo[2.2.1]heptane-2-thiol

C18H30S3 — CID 122449198

IUPAC6-[2-[2-(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)ethylsulfanyl]ethyl]bicyclo[2.2.1]heptane-2-thiol
SMILESSC1CC2CC1CC2CCSCCC1CC2CC(S)C1C2
InChIInChI=1S/C18H30S3/c19-17-10-14-9-15(17)8-12(14)1-3-21-4-2-13-5-11-6-16(13)18(20)7-11/h11-20H,1-10H2
InChIKeyVLSAPYNBHWIJTG-UHFFFAOYSA-N
MW342.64 g/mol
LogP5.19
Rot. Bonds6

About 6-[2-[2-(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)ethylsulfanyl]ethyl]bicyclo[2.2.1]heptane-2-thiol

6-[2-[2-(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)ethylsulfanyl]ethyl]bicyclo[2.2.1]heptane-2-thiol (PubChem CID 122449198) has the molecular formula C18H30S3 and a molecular weight of 342.64 g/mol. Its IUPAC name is 6-[2-[2-(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)ethylsulfanyl]ethyl]bicyclo[2.2.1]heptane-2-thiol.

Molecular Properties

Compound Name6-[2-[2-(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)ethylsulfanyl]ethyl]bicyclo[2.2.1]heptane-2-thiol
PubChem CID122449198
Molecular FormulaC18H30S3
Molecular Weight342.64 g/mol
Exact Mass342.15
IUPAC Name6-[2-[2-(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)ethylsulfanyl]ethyl]bicyclo[2.2.1]heptane-2-thiol
SMILESSC1CC2CC1CC2CCSCCC1CC2CC(S)C1C2
InChIInChI=1S/C18H30S3/c19-17-10-14-9-15(17)8-12(14)1-3-21-4-2-13-5-11-6-16(13)18(20)7-11/h11-20H,1-10H2
InChIKeyVLSAPYNBHWIJTG-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.64
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)ethylsulfanyl]ethyl]bicyclo[2.2.1]heptane-2-thiol?
The IUPAC name of 6-[2-[2-(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)ethylsulfanyl]ethyl]bicyclo[2.2.1]heptane-2-thiol (CID 122449198) is 6-[2-[2-(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)ethylsulfanyl]ethyl]bicyclo[2.2.1]heptane-2-thiol.
What is the SMILES notation for 6-[2-[2-(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)ethylsulfanyl]ethyl]bicyclo[2.2.1]heptane-2-thiol?
The canonical SMILES for 6-[2-[2-(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)ethylsulfanyl]ethyl]bicyclo[2.2.1]heptane-2-thiol is SC1CC2CC1CC2CCSCCC1CC2CC(S)C1C2.
What is the InChIKey of 6-[2-[2-(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)ethylsulfanyl]ethyl]bicyclo[2.2.1]heptane-2-thiol?
The InChIKey is VLSAPYNBHWIJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30S3/c19-17-10-14-9-15(17)8-12(14)1-3-21-4-2-13-5-11-6-16(13)18(20)7-11/h11-20H,1-10H2.
What are the key properties of 6-[2-[2-(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)ethylsulfanyl]ethyl]bicyclo[2.2.1]heptane-2-thiol?
6-[2-[2-(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)ethylsulfanyl]ethyl]bicyclo[2.2.1]heptane-2-thiol has a molecular weight of 342.64 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)ethylsulfanyl]ethyl]bicyclo[2.2.1]heptane-2-thiol is sourced from PubChem (CID 122449198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).