[2-(sulfanylmethyl)-1-tricyclo[5.2.1.02,6]decanyl]methanethiol

C12H20S2 — CID 87739061

IUPAC[2-(sulfanylmethyl)-1-tricyclo[5.2.1.02,6]decanyl]methanethiol
SMILESSCC12CCC(C1)C1CCCC12CS
InChIInChI=1S/C12H20S2/c13-7-11-5-3-9(6-11)10-2-1-4-12(10,11)8-14/h9-10,13-14H,1-8H2
InChIKeyCJZOTFRITIXUNG-UHFFFAOYSA-N
MW228.43 g/mol
LogP3.43
Rot. Bonds2

About [2-(sulfanylmethyl)-1-tricyclo[5.2.1.02,6]decanyl]methanethiol

[2-(sulfanylmethyl)-1-tricyclo[5.2.1.02,6]decanyl]methanethiol (PubChem CID 87739061) has the molecular formula C12H20S2 and a molecular weight of 228.43 g/mol. Its IUPAC name is [2-(sulfanylmethyl)-1-tricyclo[5.2.1.02,6]decanyl]methanethiol.

Molecular Properties

Compound Name[2-(sulfanylmethyl)-1-tricyclo[5.2.1.02,6]decanyl]methanethiol
PubChem CID87739061
Molecular FormulaC12H20S2
Molecular Weight228.43 g/mol
Exact Mass228.10
IUPAC Name[2-(sulfanylmethyl)-1-tricyclo[5.2.1.02,6]decanyl]methanethiol
SMILESSCC12CCC(C1)C1CCCC12CS
InChIInChI=1S/C12H20S2/c13-7-11-5-3-9(6-11)10-2-1-4-12(10,11)8-14/h9-10,13-14H,1-8H2
InChIKeyCJZOTFRITIXUNG-UHFFFAOYSA-N
XLogP3.43
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.43
LogP ≤ 53.43
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 [2-(sulfanylmethyl)-1-tricyclo[5.2.1.02,6]decanyl]methanethiol?
The IUPAC name of [2-(sulfanylmethyl)-1-tricyclo[5.2.1.02,6]decanyl]methanethiol (CID 87739061) is [2-(sulfanylmethyl)-1-tricyclo[5.2.1.02,6]decanyl]methanethiol.
What is the SMILES notation for [2-(sulfanylmethyl)-1-tricyclo[5.2.1.02,6]decanyl]methanethiol?
The canonical SMILES for [2-(sulfanylmethyl)-1-tricyclo[5.2.1.02,6]decanyl]methanethiol is SCC12CCC(C1)C1CCCC12CS.
What is the InChIKey of [2-(sulfanylmethyl)-1-tricyclo[5.2.1.02,6]decanyl]methanethiol?
The InChIKey is CJZOTFRITIXUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20S2/c13-7-11-5-3-9(6-11)10-2-1-4-12(10,11)8-14/h9-10,13-14H,1-8H2.
What are the key properties of [2-(sulfanylmethyl)-1-tricyclo[5.2.1.02,6]decanyl]methanethiol?
[2-(sulfanylmethyl)-1-tricyclo[5.2.1.02,6]decanyl]methanethiol has a molecular weight of 228.43 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(sulfanylmethyl)-1-tricyclo[5.2.1.02,6]decanyl]methanethiol is sourced from PubChem (CID 87739061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).