(7aS)-3-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide

C9H14O2S — CID 162413490

IUPAC(7aS)-3-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide
SMILESCC1=C2CCCC[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C9H14O2S/c1-7-6-12(10,11)9-5-3-2-4-8(7)9/h9H,2-6H2,1H3/t9-/m0/s1
InChIKeyUPMBRXZYDHBLPP-VIFPVBQESA-N
MW186.28 g/mol
LogP1.67
Rot. Bonds

About (7aS)-3-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide

(7aS)-3-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide (PubChem CID 162413490) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is (7aS)-3-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name(7aS)-3-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide
PubChem CID162413490
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name(7aS)-3-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide
SMILESCC1=C2CCCC[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C9H14O2S/c1-7-6-12(10,11)9-5-3-2-4-8(7)9/h9H,2-6H2,1H3/t9-/m0/s1
InChIKeyUPMBRXZYDHBLPP-VIFPVBQESA-N
XLogP1.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7aS)-3-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-Diethyl-2,5-dihydrothiophene 1,1-dioxide
CID 67001955
Benzo[c]thiophene, 1,3,4,5,6,7-hexahydro-, 2,2-dioxide
CID 12204050
1,2,3,4,4a,5a,6,7,8,9-Decahydrodibenzothiophene 5,5-dioxide
CID 85903459
(2S,5R)-2,3,4,5-tetraethyl-2,5-dihydrothiophene 1,1-dioxide
CID 162413317
(7aS)-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide
CID 162413488
(2S)-3-ethyl-2,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide
CID 162413489
5,6-dimethyl-3,4-dihydro-2H-thiopyran 1,1-dioxide
CID 13330835
2-Methyl-1,1-dioxo-2,4,5,6,7,7a-hexahydro-1-benzothiophen-3-olate
CID 60130896
2,5-Diethyl-3,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide
CID 67001463
3,4-Dibutyl-2,5-dihydrothiophene 1,1-dioxide
CID 67001464
3,4-Dimethyl-2,5-dipropyl-2,5-dihydrothiophene 1,1-dioxide
CID 67002011
3-Hexyl-4-methyl-2,5-dihydrothiophene 1,1-dioxide
CID 67002063

Frequently Asked Questions

What is the IUPAC name of (7aS)-3-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of (7aS)-3-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide (CID 162413490) is (7aS)-3-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for (7aS)-3-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for (7aS)-3-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide is CC1=C2CCCC[C@@H]2S(=O)(=O)C1.
What is the InChIKey of (7aS)-3-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide?
The InChIKey is UPMBRXZYDHBLPP-VIFPVBQESA-N. The full InChI is InChI=1S/C9H14O2S/c1-7-6-12(10,11)9-5-3-2-4-8(7)9/h9H,2-6H2,1H3/t9-/m0/s1.
What are the key properties of (7aS)-3-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide?
(7aS)-3-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide has a molecular weight of 186.28 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-3-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 162413490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).