(7aS)-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide

C8H12O2S — CID 162413488

IUPAC(7aS)-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CC=C2CCCC[C@@H]21
InChIInChI=1S/C8H12O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h5,8H,1-4,6H2/t8-/m0/s1
InChIKeyZBLPCLBCOGTYAK-QMMMGPOBSA-N
MW172.25 g/mol
LogP1.28
Rot. Bonds

About (7aS)-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide

(7aS)-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide (PubChem CID 162413488) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is (7aS)-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name(7aS)-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide
PubChem CID162413488
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name(7aS)-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CC=C2CCCC[C@@H]21
InChIInChI=1S/C8H12O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h5,8H,1-4,6H2/t8-/m0/s1
InChIKeyZBLPCLBCOGTYAK-QMMMGPOBSA-N
XLogP1.28
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 ≤ 51.28
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

Thiophene, 2,5-dihydro-3-(4-methyl-3-penten-1-yl)-, 1,1-dioxide
CID 74963
(E)-2-(3,7-Dimethyl-2,6-octadienyl)-2,5-dihydro-3-methyl-thiophene 1,1-Dioxide
CID 10061907
3,4-Dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide
CID 6420227
(3S)-3-tert-butylsulfonylcyclohexene
CID 10932538
3-(4,8-Dimethylnona-3,7-dien-1-yl)-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 71337813
Benzo[c]thiophene, 1,3,4,5,6,7-hexahydro-, 2,2-dioxide
CID 12204050
1,1-Dioxide-2,5-dihydro-3-methyl-2-(3-methyl-2-butenyl)thiophene
CID 14565890
1,2,3,4,4a,5a,6,7,8,9-Decahydrodibenzothiophene 5,5-dioxide
CID 85903459
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2,5-dihydrothiophene 1,1-dioxide
CID 101151657
(3R)-3-tert-butylsulfonylcyclohexene
CID 129405013
(7aS)-3-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide
CID 162413490
(2R)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-2,5-dihydrothiophene 1,1-dioxide
CID 638498

Frequently Asked Questions

What is the IUPAC name of (7aS)-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of (7aS)-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide (CID 162413488) is (7aS)-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for (7aS)-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for (7aS)-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide is O=S1(=O)CC=C2CCCC[C@@H]21.
What is the InChIKey of (7aS)-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide?
The InChIKey is ZBLPCLBCOGTYAK-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H12O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h5,8H,1-4,6H2/t8-/m0/s1.
What are the key properties of (7aS)-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide?
(7aS)-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide has a molecular weight of 172.25 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 162413488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).