(10bS)-6-methyl-4,4a,5a,6,7,10b-hexahydro-3H-cyclohepta[b][1]benzothiole 5,5-dioxide

C14H18O2S — CID 170067266

IUPAC(10bS)-6-methyl-4,4a,5a,6,7,10b-hexahydro-3H-cyclohepta[b][1]benzothiole 5,5-dioxide
SMILESCC1CC=CC=C2C1S(=O)(=O)C1CCC=C[C@@H]21
InChIInChI=1S/C14H18O2S/c1-10-6-2-3-8-12-11-7-4-5-9-13(11)17(15,16)14(10)12/h2-4,7-8,10-11,13-14H,5-6,9H2,1H3/t10?,11-,13?,14?/m0/s1
InChIKeyDBRMPOWYKHZMSG-OIOVUNLQSA-N
MW250.36 g/mol
LogP2.64
Rot. Bonds

About (10bS)-6-methyl-4,4a,5a,6,7,10b-hexahydro-3H-cyclohepta[b][1]benzothiole 5,5-dioxide

(10bS)-6-methyl-4,4a,5a,6,7,10b-hexahydro-3H-cyclohepta[b][1]benzothiole 5,5-dioxide (PubChem CID 170067266) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is (10bS)-6-methyl-4,4a,5a,6,7,10b-hexahydro-3H-cyclohepta[b][1]benzothiole 5,5-dioxide.

Molecular Properties

Compound Name(10bS)-6-methyl-4,4a,5a,6,7,10b-hexahydro-3H-cyclohepta[b][1]benzothiole 5,5-dioxide
PubChem CID170067266
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name(10bS)-6-methyl-4,4a,5a,6,7,10b-hexahydro-3H-cyclohepta[b][1]benzothiole 5,5-dioxide
SMILESCC1CC=CC=C2C1S(=O)(=O)C1CCC=C[C@@H]21
InChIInChI=1S/C14H18O2S/c1-10-6-2-3-8-12-11-7-4-5-9-13(11)17(15,16)14(10)12/h2-4,7-8,10-11,13-14H,5-6,9H2,1H3/t10?,11-,13?,14?/m0/s1
InChIKeyDBRMPOWYKHZMSG-OIOVUNLQSA-N
XLogP2.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10bS)-6-methyl-4,4a,5a,6,7,10b-hexahydro-3H-cyclohepta[b][1]benzothiole 5,5-dioxide?
The IUPAC name of (10bS)-6-methyl-4,4a,5a,6,7,10b-hexahydro-3H-cyclohepta[b][1]benzothiole 5,5-dioxide (CID 170067266) is (10bS)-6-methyl-4,4a,5a,6,7,10b-hexahydro-3H-cyclohepta[b][1]benzothiole 5,5-dioxide.
What is the SMILES notation for (10bS)-6-methyl-4,4a,5a,6,7,10b-hexahydro-3H-cyclohepta[b][1]benzothiole 5,5-dioxide?
The canonical SMILES for (10bS)-6-methyl-4,4a,5a,6,7,10b-hexahydro-3H-cyclohepta[b][1]benzothiole 5,5-dioxide is CC1CC=CC=C2C1S(=O)(=O)C1CCC=C[C@@H]21.
What is the InChIKey of (10bS)-6-methyl-4,4a,5a,6,7,10b-hexahydro-3H-cyclohepta[b][1]benzothiole 5,5-dioxide?
The InChIKey is DBRMPOWYKHZMSG-OIOVUNLQSA-N. The full InChI is InChI=1S/C14H18O2S/c1-10-6-2-3-8-12-11-7-4-5-9-13(11)17(15,16)14(10)12/h2-4,7-8,10-11,13-14H,5-6,9H2,1H3/t10?,11-,13?,14?/m0/s1.
What are the key properties of (10bS)-6-methyl-4,4a,5a,6,7,10b-hexahydro-3H-cyclohepta[b][1]benzothiole 5,5-dioxide?
(10bS)-6-methyl-4,4a,5a,6,7,10b-hexahydro-3H-cyclohepta[b][1]benzothiole 5,5-dioxide has a molecular weight of 250.36 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-6-methyl-4,4a,5a,6,7,10b-hexahydro-3H-cyclohepta[b][1]benzothiole 5,5-dioxide is sourced from PubChem (CID 170067266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).