6-cyano-7-methyl-6-thiophen-2-yloctan-3-olate

C14H20NOS- — CID 22393586

IUPAC6-cyano-7-methyl-6-thiophen-2-yloctan-3-olate
SMILESCCC([O-])CCC(C#N)(c1cccs1)C(C)C
InChIInChI=1S/C14H20NOS/c1-4-12(16)7-8-14(10-15,11(2)3)13-6-5-9-17-13/h5-6,9,11-12H,4,7-8H2,1-3H3/q-1
InChIKeyJLYRLPSJFBOZRM-UHFFFAOYSA-N
MW250.39 g/mol
LogP3.08
Rot. Bonds6

About 6-cyano-7-methyl-6-thiophen-2-yloctan-3-olate

6-cyano-7-methyl-6-thiophen-2-yloctan-3-olate (PubChem CID 22393586) has the molecular formula C14H20NOS- and a molecular weight of 250.39 g/mol. Its IUPAC name is 6-cyano-7-methyl-6-thiophen-2-yloctan-3-olate.

Molecular Properties

Compound Name6-cyano-7-methyl-6-thiophen-2-yloctan-3-olate
PubChem CID22393586
Molecular FormulaC14H20NOS-
Molecular Weight250.39 g/mol
Exact Mass250.13
IUPAC Name6-cyano-7-methyl-6-thiophen-2-yloctan-3-olate
SMILESCCC([O-])CCC(C#N)(c1cccs1)C(C)C
InChIInChI=1S/C14H20NOS/c1-4-12(16)7-8-14(10-15,11(2)3)13-6-5-9-17-13/h5-6,9,11-12H,4,7-8H2,1-3H3/q-1
InChIKeyJLYRLPSJFBOZRM-UHFFFAOYSA-N
XLogP3.08
TPSA46.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-7-methyl-6-thiophen-2-yloctan-3-olate?
The IUPAC name of 6-cyano-7-methyl-6-thiophen-2-yloctan-3-olate (CID 22393586) is 6-cyano-7-methyl-6-thiophen-2-yloctan-3-olate.
What is the SMILES notation for 6-cyano-7-methyl-6-thiophen-2-yloctan-3-olate?
The canonical SMILES for 6-cyano-7-methyl-6-thiophen-2-yloctan-3-olate is CCC([O-])CCC(C#N)(c1cccs1)C(C)C.
What is the InChIKey of 6-cyano-7-methyl-6-thiophen-2-yloctan-3-olate?
The InChIKey is JLYRLPSJFBOZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20NOS/c1-4-12(16)7-8-14(10-15,11(2)3)13-6-5-9-17-13/h5-6,9,11-12H,4,7-8H2,1-3H3/q-1.
What are the key properties of 6-cyano-7-methyl-6-thiophen-2-yloctan-3-olate?
6-cyano-7-methyl-6-thiophen-2-yloctan-3-olate has a molecular weight of 250.39 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-7-methyl-6-thiophen-2-yloctan-3-olate is sourced from PubChem (CID 22393586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).