ethane;6-fluoro-2,3-dimethyl-5H-cyclohepta[b]thiophene

C13H17FS — CID 143452517

IUPACethane;6-fluoro-2,3-dimethyl-5H-cyclohepta[b]thiophene
SMILESCC.Cc1sc2c(c1C)=CCC(F)=CC=2
InChIInChI=1S/C11H11FS.C2H6/c1-7-8(2)13-11-6-4-9(12)3-5-10(7)11;1-2/h4-6H,3H2,1-2H3;1-2H3
InChIKeyHGAUEZXSWCZMIT-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.21
Rot. Bonds

About ethane;6-fluoro-2,3-dimethyl-5H-cyclohepta[b]thiophene

ethane;6-fluoro-2,3-dimethyl-5H-cyclohepta[b]thiophene (PubChem CID 143452517) has the molecular formula C13H17FS and a molecular weight of 224.34 g/mol. Its IUPAC name is ethane;6-fluoro-2,3-dimethyl-5H-cyclohepta[b]thiophene.

Molecular Properties

Compound Nameethane;6-fluoro-2,3-dimethyl-5H-cyclohepta[b]thiophene
PubChem CID143452517
Molecular FormulaC13H17FS
Molecular Weight224.34 g/mol
Exact Mass224.10
IUPAC Nameethane;6-fluoro-2,3-dimethyl-5H-cyclohepta[b]thiophene
SMILESCC.Cc1sc2c(c1C)=CCC(F)=CC=2
InChIInChI=1S/C11H11FS.C2H6/c1-7-8(2)13-11-6-4-9(12)3-5-10(7)11;1-2/h4-6H,3H2,1-2H3;1-2H3
InChIKeyHGAUEZXSWCZMIT-UHFFFAOYSA-N
XLogP3.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-Fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene
CID 70967274
2-Ethylidene-3-methylidene-5-(2,2,2-trifluoroethyl)thiophene
CID 123823833
5-(2,2-Difluoropropyl)-2-methylidene-3-propan-2-ylidenethiophene
CID 134364769
7-(2-Fluoro-2-methylpropyl)sulfanyl-2-methylcyclohepta-1,3-diene
CID 134569707
2-[(2Z,3Z,5Z)-2-(fluoromethylidene)hepta-3,5-dienyl]sulfanyl-1-methylcyclohepta-1,3,5-triene
CID 139457504
6-fluoro-3-methyl-7H-cyclohepta[b]thiophene
CID 142164216
2-chloro-6-fluoro-3-methyl-7H-cyclohepta[b]thiophene
CID 142164276
(2E)-2-[(4E)-5,6-difluoro-2,3-dimethylidenehepta-4,6-dienylidene]-3-methylidene-5-[(E)-prop-1-enyl]thiophene
CID 145203814
(2E)-2-[(4Z)-6-fluoro-2,3-dimethylidenehepta-4,6-dienylidene]-3-methylidene-5-propylthiophene
CID 145203819
(2Z)-3-methylidene-5-propyl-2-[(4E)-1,5,6-trifluoro-2,3-dimethylidenehepta-4,6-dienylidene]thiophene
CID 145203831
(2Z,4E)-5-buta-1,3-dien-2-ylsulfanyl-7-fluoro-7-methyl-6-methylideneocta-2,4-diene
CID 156057037
3-[(1E,3Z)-1-fluoropenta-1,3-dienyl]-2,5,8,9-tetrahydro-1-benzothiepine
CID 170063910

Frequently Asked Questions

What is the IUPAC name of ethane;6-fluoro-2,3-dimethyl-5H-cyclohepta[b]thiophene?
The IUPAC name of ethane;6-fluoro-2,3-dimethyl-5H-cyclohepta[b]thiophene (CID 143452517) is ethane;6-fluoro-2,3-dimethyl-5H-cyclohepta[b]thiophene.
What is the SMILES notation for ethane;6-fluoro-2,3-dimethyl-5H-cyclohepta[b]thiophene?
The canonical SMILES for ethane;6-fluoro-2,3-dimethyl-5H-cyclohepta[b]thiophene is CC.Cc1sc2c(c1C)=CCC(F)=CC=2.
What is the InChIKey of ethane;6-fluoro-2,3-dimethyl-5H-cyclohepta[b]thiophene?
The InChIKey is HGAUEZXSWCZMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FS.C2H6/c1-7-8(2)13-11-6-4-9(12)3-5-10(7)11;1-2/h4-6H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;6-fluoro-2,3-dimethyl-5H-cyclohepta[b]thiophene?
ethane;6-fluoro-2,3-dimethyl-5H-cyclohepta[b]thiophene has a molecular weight of 224.34 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-fluoro-2,3-dimethyl-5H-cyclohepta[b]thiophene is sourced from PubChem (CID 143452517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).