7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene

C19H28O2S2 — CID 158442748

IUPAC7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene
SMILESCc1c(CCCCCCCS(=O)(=O)C(C)C)ccc2ccsc12
InChIInChI=1S/C19H28O2S2/c1-15(2)23(20,21)14-8-6-4-5-7-9-17-10-11-18-12-13-22-19(18)16(17)3/h10-13,15H,4-9,14H2,1-3H3
InChIKeyHJCDGJGWXMULEF-UHFFFAOYSA-N
MW352.57 g/mol
LogP5.53
Rot. Bonds9

About 7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene

7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene (PubChem CID 158442748) has the molecular formula C19H28O2S2 and a molecular weight of 352.57 g/mol. Its IUPAC name is 7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene.

Molecular Properties

Compound Name7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene
PubChem CID158442748
Molecular FormulaC19H28O2S2
Molecular Weight352.57 g/mol
Exact Mass352.15
IUPAC Name7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene
SMILESCc1c(CCCCCCCS(=O)(=O)C(C)C)ccc2ccsc12
InChIInChI=1S/C19H28O2S2/c1-15(2)23(20,21)14-8-6-4-5-7-9-17-10-11-18-12-13-22-19(18)16(17)3/h10-13,15H,4-9,14H2,1-3H3
InChIKeyHJCDGJGWXMULEF-UHFFFAOYSA-N
XLogP5.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.57
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene?
The IUPAC name of 7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene (CID 158442748) is 7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene.
What is the SMILES notation for 7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene?
The canonical SMILES for 7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene is Cc1c(CCCCCCCS(=O)(=O)C(C)C)ccc2ccsc12.
What is the InChIKey of 7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene?
The InChIKey is HJCDGJGWXMULEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2S2/c1-15(2)23(20,21)14-8-6-4-5-7-9-17-10-11-18-12-13-22-19(18)16(17)3/h10-13,15H,4-9,14H2,1-3H3.
What are the key properties of 7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene?
7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene has a molecular weight of 352.57 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene is sourced from PubChem (CID 158442748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).