(3aR,7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophene 1,1-dioxide

C8H12O2S — CID 1380503

IUPAC(3aR,7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CC[C@H]2CC=CC[C@H]21
InChIInChI=1S/C8H12O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-2,7-8H,3-6H2/t7-,8-/m1/s1
InChIKeyNTHADLFTOIMHGB-HTQZYQBOSA-N
MW172.25 g/mol
LogP1.14
Rot. Bonds

About (3aR,7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophene 1,1-dioxide

(3aR,7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophene 1,1-dioxide (PubChem CID 1380503) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is (3aR,7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name(3aR,7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophene 1,1-dioxide
PubChem CID1380503
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name(3aR,7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CC[C@H]2CC=CC[C@H]21
InChIInChI=1S/C8H12O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-2,7-8H,3-6H2/t7-,8-/m1/s1
InChIKeyNTHADLFTOIMHGB-HTQZYQBOSA-N
XLogP1.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.14
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
4alpha,8alpha-(Methanothiomethano)naphthalene, 1,4,5,8-tetrahydro-, 10,10-dioxide
CID 140288
2-Thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
CID 12845637
(3aE,6Z)-4-methyl-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide
CID 11816692
(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
1,3,3a,7a-Tetrahydro-2-benzothiophene 2,2-dioxide
CID 85085332
(3aE,6Z)-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide
CID 101190092
trans-2-Vinyl-5-propenyl 3-methylsulfolane
CID 129811261
(1R,3R,4S)-3-ethyl-2lambda4-thiabicyclo[2.2.1]hept-5-ene 2-oxide
CID 134896807
1,3,3a,4,7,7a-Hexahydro-2-benzothiophene 2,2-dioxide
CID 145258
(3AR,7AS)-1,3,3A,7A-Tetrahydro-2-benzothiophene 2,2-dioxide
CID 10012330

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of (3aR,7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophene 1,1-dioxide (CID 1380503) is (3aR,7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for (3aR,7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for (3aR,7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophene 1,1-dioxide is O=S1(=O)CC[C@H]2CC=CC[C@H]21.
What is the InChIKey of (3aR,7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophene 1,1-dioxide?
The InChIKey is NTHADLFTOIMHGB-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H12O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-2,7-8H,3-6H2/t7-,8-/m1/s1.
What are the key properties of (3aR,7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophene 1,1-dioxide?
(3aR,7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophene 1,1-dioxide has a molecular weight of 172.25 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 1380503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).