(1S,2S,6R,7R)-3,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 10-oxide

C8H8OS2 — CID 101238117

IUPAC(1S,2S,6R,7R)-3,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 10-oxide
SMILESO=S1C2C=C[C@H]1[C@H]1SC=C[C@@H]21
InChIInChI=1S/C8H8OS2/c9-11-6-1-2-7(11)8-5(6)3-4-10-8/h1-8H/t5-,6?,7-,8-,11?/m0/s1
InChIKeyLZRUKOMZMLNCRX-XVQNCBBTSA-N
MW184.28 g/mol
LogP1.30
Rot. Bonds

About (1S,2S,6R,7R)-3,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 10-oxide

(1S,2S,6R,7R)-3,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 10-oxide (PubChem CID 101238117) has the molecular formula C8H8OS2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (1S,2S,6R,7R)-3,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 10-oxide.

Molecular Properties

Compound Name(1S,2S,6R,7R)-3,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 10-oxide
PubChem CID101238117
Molecular FormulaC8H8OS2
Molecular Weight184.28 g/mol
Exact Mass184.00
IUPAC Name(1S,2S,6R,7R)-3,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 10-oxide
SMILESO=S1C2C=C[C@H]1[C@H]1SC=C[C@@H]21
InChIInChI=1S/C8H8OS2/c9-11-6-1-2-7(11)8-5(6)3-4-10-8/h1-8H/t5-,6?,7-,8-,11?/m0/s1
InChIKeyLZRUKOMZMLNCRX-XVQNCBBTSA-N
XLogP1.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,6S,7R)-3lambda4,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
CID 15785532
(1S,2S,6S,7R)-3lambda6,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,3,10-trioxide
CID 15785534
(1R,3R,4S)-3-ethyl-2lambda4-thiabicyclo[2.2.1]hept-5-ene 2-oxide
CID 134896807
(+/-)-2,4-Dichloro-cis-3a,4,7,7a-tetrahydro-cis-4,7-epithio-1-benzothiophene-trans-1-syn-8-dioxide
CID 139190097
(1S,3S,4R)-3-ethyl-2lambda4-thiabicyclo[2.2.1]hept-5-ene 2-oxide
CID 15940006
(1S,4R)-2lambda4-thiabicyclo[2.2.1]hept-5-ene 2-oxide
CID 15940009
(1S,3R,4R)-3-ethyl-2lambda4-thiabicyclo[2.2.1]hept-5-ene 2-oxide
CID 21671486
10-Thiatricyclo[5.2.1.02,6]deca-3,8-diene
CID 166732853
(1R,1'S,3R,4'S)-spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene] 1,3-dioxide
CID 10376025
(1R,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene] 1,3-dioxide
CID 10465913
(1R,3R,4S)-3-ethenyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 10773050
(1S,2S,3R,6R,7R)-4,7-dimethyl-3lambda4,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
CID 10823261

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-3,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 10-oxide?
The IUPAC name of (1S,2S,6R,7R)-3,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 10-oxide (CID 101238117) is (1S,2S,6R,7R)-3,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 10-oxide.
What is the SMILES notation for (1S,2S,6R,7R)-3,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 10-oxide?
The canonical SMILES for (1S,2S,6R,7R)-3,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 10-oxide is O=S1C2C=C[C@H]1[C@H]1SC=C[C@@H]21.
What is the InChIKey of (1S,2S,6R,7R)-3,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 10-oxide?
The InChIKey is LZRUKOMZMLNCRX-XVQNCBBTSA-N. The full InChI is InChI=1S/C8H8OS2/c9-11-6-1-2-7(11)8-5(6)3-4-10-8/h1-8H/t5-,6?,7-,8-,11?/m0/s1.
What are the key properties of (1S,2S,6R,7R)-3,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 10-oxide?
(1S,2S,6R,7R)-3,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 10-oxide has a molecular weight of 184.28 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-3,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 10-oxide is sourced from PubChem (CID 101238117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).