ethane;2-methyl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one

C14H24OS — CID 143997047

IUPACethane;2-methyl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one
SMILESCC.CC.Cc1cc2c(s1)C(=O)CCCC2
InChIInChI=1S/C10H12OS.2C2H6/c1-7-6-8-4-2-3-5-9(11)10(8)12-7;2*1-2/h6H,2-5H2,1H3;2*1-2H3
InChIKeyQCPPSRLMGUUBNQ-UHFFFAOYSA-N
MW240.41 g/mol
LogP5.02
Rot. Bonds

About ethane;2-methyl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one

ethane;2-methyl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one (PubChem CID 143997047) has the molecular formula C14H24OS and a molecular weight of 240.41 g/mol. Its IUPAC name is ethane;2-methyl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one.

Molecular Properties

Compound Nameethane;2-methyl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one
PubChem CID143997047
Molecular FormulaC14H24OS
Molecular Weight240.41 g/mol
Exact Mass240.15
IUPAC Nameethane;2-methyl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one
SMILESCC.CC.Cc1cc2c(s1)C(=O)CCCC2
InChIInChI=1S/C10H12OS.2C2H6/c1-7-6-8-4-2-3-5-9(11)10(8)12-7;2*1-2/h6H,2-5H2,1H3;2*1-2H3
InChIKeyQCPPSRLMGUUBNQ-UHFFFAOYSA-N
XLogP5.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.41
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dimethyl-4,5,6,7-tetrahydrothieno[2,3-d]azepin-8-one
CID 82400016
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CID 143892414
2,6,8-trimethyl-4,5-dihydrobenzo[g][1]benzothiole
CID 143267942
3-methyl-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one
CID 146432464
2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-7-amine
CID 83905599
2-(4-methylphenyl)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-one
CID 18472473
2-methyl-4,6-dihydrothieno[3,4-b]thiophene 5-oxide
CID 58280908
2-(1-imidazol-1-ylbutyl)-5,6-dihydro-4H-1-benzothiophen-7-one
CID 23365360
2-(3,5-dimethylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62078251
5-methyl-2,3-dihydrothieno[2,3-b]thiophene
CID 20632739
2-chloro-3-methylcyclohex-2-en-1-one
CID 11137294
ethane;4,5,6,7-tetrahydro-2-benzothiophene
CID 142139297

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one?
The IUPAC name of ethane;2-methyl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one (CID 143997047) is ethane;2-methyl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one.
What is the SMILES notation for ethane;2-methyl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one?
The canonical SMILES for ethane;2-methyl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one is CC.CC.Cc1cc2c(s1)C(=O)CCCC2.
What is the InChIKey of ethane;2-methyl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one?
The InChIKey is QCPPSRLMGUUBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS.2C2H6/c1-7-6-8-4-2-3-5-9(11)10(8)12-7;2*1-2/h6H,2-5H2,1H3;2*1-2H3.
What are the key properties of ethane;2-methyl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one?
ethane;2-methyl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one has a molecular weight of 240.41 g/mol, XLogP of 5.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-4,5,6,7-tetrahydrocyclohepta[b]thiophen-8-one is sourced from PubChem (CID 143997047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).