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

C22H34O2S2 — CID 141248512

IUPAC1-[1-[(2-sulfanyl-1-tricyclo[5.2.1.02,6]decanyl)oxy]ethoxy]tricyclo[5.2.1.02,6]decane-2-thiol
SMILESCC(OC12CCC(C1)C1CCCC12S)OC12CCC(C1)C1CCCC12S
InChIInChI=1S/C22H34O2S2/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/h14-18,25-26H,2-13H2,1H3
InChIKeyWXQPRYUVLZVZEP-UHFFFAOYSA-N
MW394.65 g/mol
LogP5.41
Rot. Bonds4

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

1-[1-[(2-sulfanyl-1-tricyclo[5.2.1.02,6]decanyl)oxy]ethoxy]tricyclo[5.2.1.02,6]decane-2-thiol (PubChem CID 141248512) has the molecular formula C22H34O2S2 and a molecular weight of 394.65 g/mol. Its IUPAC name is 1-[1-[(2-sulfanyl-1-tricyclo[5.2.1.02,6]decanyl)oxy]ethoxy]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]ethoxy]tricyclo[5.2.1.02,6]decane-2-thiol
PubChem CID141248512
Molecular FormulaC22H34O2S2
Molecular Weight394.65 g/mol
Exact Mass394.20
IUPAC Name1-[1-[(2-sulfanyl-1-tricyclo[5.2.1.02,6]decanyl)oxy]ethoxy]tricyclo[5.2.1.02,6]decane-2-thiol
SMILESCC(OC12CCC(C1)C1CCCC12S)OC12CCC(C1)C1CCCC12S
InChIInChI=1S/C22H34O2S2/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/h14-18,25-26H,2-13H2,1H3
InChIKeyWXQPRYUVLZVZEP-UHFFFAOYSA-N
XLogP5.41
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.65
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 103884227
1,1-dimethyl-3,4-di(propan-2-yl)cycloheptane
CID 166560829
1-propan-2-yl-5-(6-propan-2-yl-2-bicyclo[4.1.0]heptanyl)bicyclo[4.1.0]heptane
CID 143295904
methyl 2-[(1R,5R,6R)-6-methyl-6-bicyclo[3.2.0]heptanyl]acetate
CID 67558569
1-(2-methylpropyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-ol
CID 90293907
bis(3-methylbut-3-enyl) tricyclo[5.2.1.02,6]decane-1,2-dicarboxylate
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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]ethoxy]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]ethoxy]tricyclo[5.2.1.02,6]decane-2-thiol (CID 141248512) is 1-[1-[(2-sulfanyl-1-tricyclo[5.2.1.02,6]decanyl)oxy]ethoxy]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]ethoxy]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]ethoxy]tricyclo[5.2.1.02,6]decane-2-thiol is CC(OC12CCC(C1)C1CCCC12S)OC12CCC(C1)C1CCCC12S.
What is the InChIKey of 1-[1-[(2-sulfanyl-1-tricyclo[5.2.1.02,6]decanyl)oxy]ethoxy]tricyclo[5.2.1.02,6]decane-2-thiol?
The InChIKey is WXQPRYUVLZVZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2S2/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/h14-18,25-26H,2-13H2,1H3.
What are the key properties of 1-[1-[(2-sulfanyl-1-tricyclo[5.2.1.02,6]decanyl)oxy]ethoxy]tricyclo[5.2.1.02,6]decane-2-thiol?
1-[1-[(2-sulfanyl-1-tricyclo[5.2.1.02,6]decanyl)oxy]ethoxy]tricyclo[5.2.1.02,6]decane-2-thiol has a molecular weight of 394.65 g/mol, XLogP of 5.41, 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]ethoxy]tricyclo[5.2.1.02,6]decane-2-thiol is sourced from PubChem (CID 141248512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).