3,6-dimethyl-3H-2-benzothiophen-1-one

C10H10OS — CID 122484836

IUPAC3,6-dimethyl-3H-2-benzothiophen-1-one
SMILESCc1ccc2c(c1)C(=O)SC2C
InChIInChI=1S/C10H10OS/c1-6-3-4-8-7(2)12-10(11)9(8)5-6/h3-5,7H,1-2H3
InChIKeyVRABTXLFAPEFMF-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.94
Rot. Bonds

About 3,6-dimethyl-3H-2-benzothiophen-1-one

3,6-dimethyl-3H-2-benzothiophen-1-one (PubChem CID 122484836) has the molecular formula C10H10OS and a molecular weight of 178.26 g/mol. Its IUPAC name is 3,6-dimethyl-3H-2-benzothiophen-1-one.

Molecular Properties

Compound Name3,6-dimethyl-3H-2-benzothiophen-1-one
PubChem CID122484836
Molecular FormulaC10H10OS
Molecular Weight178.26 g/mol
Exact Mass178.05
IUPAC Name3,6-dimethyl-3H-2-benzothiophen-1-one
SMILESCc1ccc2c(c1)C(=O)SC2C
InChIInChI=1S/C10H10OS/c1-6-3-4-8-7(2)12-10(11)9(8)5-6/h3-5,7H,1-2H3
InChIKeyVRABTXLFAPEFMF-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-ethyl-6-methyl-3H-2-benzofuran-1-one;yttrium
CID 160794702
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CID 86041325
2,7-dimethyl-4a,9a-dihydrofluoren-9-one;ethane
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(3aR,5S)-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one
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(1S,12S)-6-methyl-19-oxa-10-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaen-9-one
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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-3H-2-benzothiophen-1-one?
The IUPAC name of 3,6-dimethyl-3H-2-benzothiophen-1-one (CID 122484836) is 3,6-dimethyl-3H-2-benzothiophen-1-one.
What is the SMILES notation for 3,6-dimethyl-3H-2-benzothiophen-1-one?
The canonical SMILES for 3,6-dimethyl-3H-2-benzothiophen-1-one is Cc1ccc2c(c1)C(=O)SC2C.
What is the InChIKey of 3,6-dimethyl-3H-2-benzothiophen-1-one?
The InChIKey is VRABTXLFAPEFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10OS/c1-6-3-4-8-7(2)12-10(11)9(8)5-6/h3-5,7H,1-2H3.
What are the key properties of 3,6-dimethyl-3H-2-benzothiophen-1-one?
3,6-dimethyl-3H-2-benzothiophen-1-one has a molecular weight of 178.26 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-3H-2-benzothiophen-1-one is sourced from PubChem (CID 122484836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).