1-[1-[(2-sulfanyl-1-tricyclo[5.2.1.02,6]decanyl)oxy]ethenoxy]tricyclo[5.2.1.02,6]decane-2-thiol

C22H32O2S2 — CID 87738819

IUPAC1-[1-[(2-sulfanyl-1-tricyclo[5.2.1.02,6]decanyl)oxy]ethenoxy]tricyclo[5.2.1.02,6]decane-2-thiol
SMILESC=C(OC12CCC(C1)C1CCCC12S)OC12CCC(C1)C1CCCC12S
InChIInChI=1S/C22H32O2S2/c1-14(23-19-10-6-15(12-19)17-4-2-8-21(17,19)25)24-20-11-7-16(13-20)18-5-3-9-22(18,20)26/h15-18,25-26H,1-13H2
InChIKeyTUWMBFKNUBWAOD-UHFFFAOYSA-N
MW392.63 g/mol
LogP5.53
Rot. Bonds4

About 1-[1-[(2-sulfanyl-1-tricyclo[5.2.1.02,6]decanyl)oxy]ethenoxy]tricyclo[5.2.1.02,6]decane-2-thiol

1-[1-[(2-sulfanyl-1-tricyclo[5.2.1.02,6]decanyl)oxy]ethenoxy]tricyclo[5.2.1.02,6]decane-2-thiol (PubChem CID 87738819) has the molecular formula C22H32O2S2 and a molecular weight of 392.63 g/mol. Its IUPAC name is 1-[1-[(2-sulfanyl-1-tricyclo[5.2.1.02,6]decanyl)oxy]ethenoxy]tricyclo[5.2.1.02,6]decane-2-thiol.

Molecular Properties

Compound Name1-[1-[(2-sulfanyl-1-tricyclo[5.2.1.02,6]decanyl)oxy]ethenoxy]tricyclo[5.2.1.02,6]decane-2-thiol
PubChem CID87738819
Molecular FormulaC22H32O2S2
Molecular Weight392.63 g/mol
Exact Mass392.18
IUPAC Name1-[1-[(2-sulfanyl-1-tricyclo[5.2.1.02,6]decanyl)oxy]ethenoxy]tricyclo[5.2.1.02,6]decane-2-thiol
SMILESC=C(OC12CCC(C1)C1CCCC12S)OC12CCC(C1)C1CCCC12S
InChIInChI=1S/C22H32O2S2/c1-14(23-19-10-6-15(12-19)17-4-2-8-21(17,19)25)24-20-11-7-16(13-20)18-5-3-9-22(18,20)26/h15-18,25-26H,1-13H2
InChIKeyTUWMBFKNUBWAOD-UHFFFAOYSA-N
XLogP5.53
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.63
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-sulfanyl-1-tricyclo[5.2.1.02,6]decanyl)oxy]ethenoxy]tricyclo[5.2.1.02,6]decane-2-thiol?
The IUPAC name of 1-[1-[(2-sulfanyl-1-tricyclo[5.2.1.02,6]decanyl)oxy]ethenoxy]tricyclo[5.2.1.02,6]decane-2-thiol (CID 87738819) is 1-[1-[(2-sulfanyl-1-tricyclo[5.2.1.02,6]decanyl)oxy]ethenoxy]tricyclo[5.2.1.02,6]decane-2-thiol.
What is the SMILES notation for 1-[1-[(2-sulfanyl-1-tricyclo[5.2.1.02,6]decanyl)oxy]ethenoxy]tricyclo[5.2.1.02,6]decane-2-thiol?
The canonical SMILES for 1-[1-[(2-sulfanyl-1-tricyclo[5.2.1.02,6]decanyl)oxy]ethenoxy]tricyclo[5.2.1.02,6]decane-2-thiol is C=C(OC12CCC(C1)C1CCCC12S)OC12CCC(C1)C1CCCC12S.
What is the InChIKey of 1-[1-[(2-sulfanyl-1-tricyclo[5.2.1.02,6]decanyl)oxy]ethenoxy]tricyclo[5.2.1.02,6]decane-2-thiol?
The InChIKey is TUWMBFKNUBWAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2S2/c1-14(23-19-10-6-15(12-19)17-4-2-8-21(17,19)25)24-20-11-7-16(13-20)18-5-3-9-22(18,20)26/h15-18,25-26H,1-13H2.
What are the key properties of 1-[1-[(2-sulfanyl-1-tricyclo[5.2.1.02,6]decanyl)oxy]ethenoxy]tricyclo[5.2.1.02,6]decane-2-thiol?
1-[1-[(2-sulfanyl-1-tricyclo[5.2.1.02,6]decanyl)oxy]ethenoxy]tricyclo[5.2.1.02,6]decane-2-thiol has a molecular weight of 392.63 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-sulfanyl-1-tricyclo[5.2.1.02,6]decanyl)oxy]ethenoxy]tricyclo[5.2.1.02,6]decane-2-thiol is sourced from PubChem (CID 87738819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).