3-methyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)butanenitrile

C15H19NOS — CID 61312981

IUPAC3-methyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)butanenitrile
SMILESCC(C)C(C#N)C(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C15H19NOS/c1-10(2)12(9-16)15(17)14-8-11-6-4-3-5-7-13(11)18-14/h8,10,12H,3-7H2,1-2H3
InChIKeyGBJKIHRSGYULAA-UHFFFAOYSA-N
MW261.39 g/mol
LogP4.00
Rot. Bonds3

About 3-methyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)butanenitrile

3-methyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)butanenitrile (PubChem CID 61312981) has the molecular formula C15H19NOS and a molecular weight of 261.39 g/mol. Its IUPAC name is 3-methyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)butanenitrile.

Molecular Properties

Compound Name3-methyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)butanenitrile
PubChem CID61312981
Molecular FormulaC15H19NOS
Molecular Weight261.39 g/mol
Exact Mass261.12
IUPAC Name3-methyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)butanenitrile
SMILESCC(C)C(C#N)C(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C15H19NOS/c1-10(2)12(9-16)15(17)14-8-11-6-4-3-5-7-13(11)18-14/h8,10,12H,3-7H2,1-2H3
InChIKeyGBJKIHRSGYULAA-UHFFFAOYSA-N
XLogP4.00
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)propanedinitrile
CID 79169023
(2R)-2-cyano-N,N-diethyl-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-oxopropanamide
CID 98305950
3-oxo-2-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile
CID 43333780
N-(1-cyanoethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 61120456
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-2-phenylpropanenitrile
CID 43333811
N-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 78843956
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43156947
4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 25236556
2-(4-chlorophenyl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile
CID 43334167
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
3-oxo-2-pyridin-3-yl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile
CID 80523478

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)butanenitrile?
The IUPAC name of 3-methyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)butanenitrile (CID 61312981) is 3-methyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)butanenitrile.
What is the SMILES notation for 3-methyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)butanenitrile?
The canonical SMILES for 3-methyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)butanenitrile is CC(C)C(C#N)C(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of 3-methyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)butanenitrile?
The InChIKey is GBJKIHRSGYULAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NOS/c1-10(2)12(9-16)15(17)14-8-11-6-4-3-5-7-13(11)18-14/h8,10,12H,3-7H2,1-2H3.
What are the key properties of 3-methyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)butanenitrile?
3-methyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)butanenitrile has a molecular weight of 261.39 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)butanenitrile is sourced from PubChem (CID 61312981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).