(1S,2S,4R,5R)-bicyclo[2.2.1]heptane-2,5-dithiol

C7H12S2 — CID 98091771

IUPAC(1S,2S,4R,5R)-bicyclo[2.2.1]heptane-2,5-dithiol
SMILESS[C@@H]1C[C@@H]2C[C@@H]1C[C@@H]2S
InChIInChI=1S/C7H12S2/c8-6-2-4-1-5(6)3-7(4)9/h4-9H,1-3H2/t4-,5+,6+,7-
InChIKeyZAKWKQQWRCCBAF-RNGGSSJXSA-N
MW160.31 g/mol
LogP2.01
Rot. Bonds

About (1S,2S,4R,5R)-bicyclo[2.2.1]heptane-2,5-dithiol

(1S,2S,4R,5R)-bicyclo[2.2.1]heptane-2,5-dithiol (PubChem CID 98091771) has the molecular formula C7H12S2 and a molecular weight of 160.31 g/mol. Its IUPAC name is (1S,2S,4R,5R)-bicyclo[2.2.1]heptane-2,5-dithiol.

Molecular Properties

Compound Name(1S,2S,4R,5R)-bicyclo[2.2.1]heptane-2,5-dithiol
PubChem CID98091771
Molecular FormulaC7H12S2
Molecular Weight160.31 g/mol
Exact Mass160.04
IUPAC Name(1S,2S,4R,5R)-bicyclo[2.2.1]heptane-2,5-dithiol
SMILESS[C@@H]1C[C@@H]2C[C@@H]1C[C@@H]2S
InChIInChI=1S/C7H12S2/c8-6-2-4-1-5(6)3-7(4)9/h4-9H,1-3H2/t4-,5+,6+,7-
InChIKeyZAKWKQQWRCCBAF-RNGGSSJXSA-N
XLogP2.01
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.31
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[2.1.1]hexane-5-thiol
CID 147048294
6-[2-[2-(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)ethylsulfanyl]ethyl]bicyclo[2.2.1]heptane-2-thiol
CID 122449198
2-methylcyclopropane-1-thiol
CID 123630782
cycloheptane-1,2,3,5,6-pentathiol
CID 141240027
bicyclo[4.2.2]decane-7-thiol
CID 138612681
1,1,1,3,3,3-hexafluoro-2-[(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[(6-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol
CID 161272157
1,1,1,3,3,3-hexafluoro-2-[[(5R)-5-sulfanyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[(5S)-5-sulfanyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[(6S)-6-sulfanyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[(6R)-6-sulfanyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol
CID 157286108
(1R,3R,6R,8R)-tricyclo[4.4.0.03,8]decane
CID 91618084
(2R,6R)-tricyclo[4.2.1.12,5]decane
CID 134081586
(16S,21R,23R,25S,28S,30R,32S,34R,37R,39S,41R,46S)-nonadecacyclo[41.11.1.17,19.110,52.116,28.125,37.134,46.03,53.05,9.08,12.014,18.017,21.023,27.026,30.032,36.035,39.041,45.044,48.050,54]hexacontane
CID 134943434
bicyclo[4.1.0]heptane-3,4-diamine;dihydrochloride
CID 146472088
tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-thiol
CID 88871327

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R)-bicyclo[2.2.1]heptane-2,5-dithiol?
The IUPAC name of (1S,2S,4R,5R)-bicyclo[2.2.1]heptane-2,5-dithiol (CID 98091771) is (1S,2S,4R,5R)-bicyclo[2.2.1]heptane-2,5-dithiol.
What is the SMILES notation for (1S,2S,4R,5R)-bicyclo[2.2.1]heptane-2,5-dithiol?
The canonical SMILES for (1S,2S,4R,5R)-bicyclo[2.2.1]heptane-2,5-dithiol is S[C@@H]1C[C@@H]2C[C@@H]1C[C@@H]2S.
What is the InChIKey of (1S,2S,4R,5R)-bicyclo[2.2.1]heptane-2,5-dithiol?
The InChIKey is ZAKWKQQWRCCBAF-RNGGSSJXSA-N. The full InChI is InChI=1S/C7H12S2/c8-6-2-4-1-5(6)3-7(4)9/h4-9H,1-3H2/t4-,5+,6+,7-.
What are the key properties of (1S,2S,4R,5R)-bicyclo[2.2.1]heptane-2,5-dithiol?
(1S,2S,4R,5R)-bicyclo[2.2.1]heptane-2,5-dithiol has a molecular weight of 160.31 g/mol, XLogP of 2.01, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R)-bicyclo[2.2.1]heptane-2,5-dithiol is sourced from PubChem (CID 98091771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).