3,3-dimethylbenzo[f][2]benzofuran-1-thione

C14H12OS — CID 10421315

IUPAC3,3-dimethylbenzo[f][2]benzofuran-1-thione
SMILESCC1(C)OC(=S)c2cc3ccccc3cc21
InChIInChI=1S/C14H12OS/c1-14(2)12-8-10-6-4-3-5-9(10)7-11(12)13(16)15-14/h3-8H,1-2H3
InChIKeyDMTKZDZSRZHXPV-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.78
Rot. Bonds

About 3,3-dimethylbenzo[f][2]benzofuran-1-thione

3,3-dimethylbenzo[f][2]benzofuran-1-thione (PubChem CID 10421315) has the molecular formula C14H12OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 3,3-dimethylbenzo[f][2]benzofuran-1-thione.

Molecular Properties

Compound Name3,3-dimethylbenzo[f][2]benzofuran-1-thione
PubChem CID10421315
Molecular FormulaC14H12OS
Molecular Weight228.32 g/mol
Exact Mass228.06
IUPAC Name3,3-dimethylbenzo[f][2]benzofuran-1-thione
SMILESCC1(C)OC(=S)c2cc3ccccc3cc21
InChIInChI=1S/C14H12OS/c1-14(2)12-8-10-6-4-3-5-9(10)7-11(12)13(16)15-14/h3-8H,1-2H3
InChIKeyDMTKZDZSRZHXPV-UHFFFAOYSA-N
XLogP3.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 91266782
12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;naphthalene
CID 158911648
10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;ethane
CID 91112944
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CID 145162693
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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbenzo[f][2]benzofuran-1-thione?
The IUPAC name of 3,3-dimethylbenzo[f][2]benzofuran-1-thione (CID 10421315) is 3,3-dimethylbenzo[f][2]benzofuran-1-thione.
What is the SMILES notation for 3,3-dimethylbenzo[f][2]benzofuran-1-thione?
The canonical SMILES for 3,3-dimethylbenzo[f][2]benzofuran-1-thione is CC1(C)OC(=S)c2cc3ccccc3cc21.
What is the InChIKey of 3,3-dimethylbenzo[f][2]benzofuran-1-thione?
The InChIKey is DMTKZDZSRZHXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12OS/c1-14(2)12-8-10-6-4-3-5-9(10)7-11(12)13(16)15-14/h3-8H,1-2H3.
What are the key properties of 3,3-dimethylbenzo[f][2]benzofuran-1-thione?
3,3-dimethylbenzo[f][2]benzofuran-1-thione has a molecular weight of 228.32 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbenzo[f][2]benzofuran-1-thione is sourced from PubChem (CID 10421315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).