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

C8H8O2S2 — CID 42615046

IUPAC(1S,2S,3S,6S)-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
SMILESO=S1C2C=C[C@H]1[C@@H]1[C@H]2C=C[S@@]1=O
InChIInChI=1S/C8H8O2S2/c9-11-4-3-5-6-1-2-7(8(5)11)12(6)10/h1-8H/t5-,6?,7-,8-,11-,12?/m0/s1
InChIKeyJMIGHUJYNKFKSK-ZMEDFWBISA-N
MW200.28 g/mol
LogP0.32
Rot. Bonds

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

(1S,2S,3S,6S)-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide (PubChem CID 42615046) has the molecular formula C8H8O2S2 and a molecular weight of 200.28 g/mol. Its IUPAC name is (1S,2S,3S,6S)-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide.

Molecular Properties

Compound Name(1S,2S,3S,6S)-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
PubChem CID42615046
Molecular FormulaC8H8O2S2
Molecular Weight200.28 g/mol
Exact Mass200.00
IUPAC Name(1S,2S,3S,6S)-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
SMILESO=S1C2C=C[C@H]1[C@@H]1[C@H]2C=C[S@@]1=O
InChIInChI=1S/C8H8O2S2/c9-11-4-3-5-6-1-2-7(8(5)11)12(6)10/h1-8H/t5-,6?,7-,8-,11-,12?/m0/s1
InChIKeyJMIGHUJYNKFKSK-ZMEDFWBISA-N
XLogP0.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 50.32
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

2,3,3a,4,7,7a-Hexahydro-1-benzothiophene 1,1-dioxide
CID 145271
2,4,5,6-Tetrafluoro-3lambda6,10-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,3-dioxide
CID 134959115
(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
(3aE,6Z)-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide
CID 101190092
(1S,2S,6R,7R)-3,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 10-oxide
CID 101238117
(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
(3aR,7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophene 1,1-dioxide
CID 1380503
(1S,3R,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
CID 13443309
(1S,3S,4R)-3-ethyl-2lambda4-thiabicyclo[2.2.1]hept-5-ene 2-oxide
CID 15940006
(1S,3S,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
CID 15940007

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,6S)-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide?
The IUPAC name of (1S,2S,3S,6S)-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide (CID 42615046) is (1S,2S,3S,6S)-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide.
What is the SMILES notation for (1S,2S,3S,6S)-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide?
The canonical SMILES for (1S,2S,3S,6S)-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide is O=S1C2C=C[C@H]1[C@@H]1[C@H]2C=C[S@@]1=O.
What is the InChIKey of (1S,2S,3S,6S)-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide?
The InChIKey is JMIGHUJYNKFKSK-ZMEDFWBISA-N. The full InChI is InChI=1S/C8H8O2S2/c9-11-4-3-5-6-1-2-7(8(5)11)12(6)10/h1-8H/t5-,6?,7-,8-,11-,12?/m0/s1.
What are the key properties of (1S,2S,3S,6S)-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide?
(1S,2S,3S,6S)-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide has a molecular weight of 200.28 g/mol, XLogP of 0.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6S)-3λ4,10λ4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide is sourced from PubChem (CID 42615046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).