2-propan-2-ylsulfinylcycloheptane-1-carbonitrile

C11H19NOS — CID 64690924

IUPAC2-propan-2-ylsulfinylcycloheptane-1-carbonitrile
SMILESCC(C)S(=O)C1CCCCCC1C#N
InChIInChI=1S/C11H19NOS/c1-9(2)14(13)11-7-5-3-4-6-10(11)8-12/h9-11H,3-7H2,1-2H3
InChIKeyMWFGIXSNGLCFII-UHFFFAOYSA-N
MW213.35 g/mol
LogP2.62
Rot. Bonds2

About 2-propan-2-ylsulfinylcycloheptane-1-carbonitrile

2-propan-2-ylsulfinylcycloheptane-1-carbonitrile (PubChem CID 64690924) has the molecular formula C11H19NOS and a molecular weight of 213.35 g/mol. Its IUPAC name is 2-propan-2-ylsulfinylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-propan-2-ylsulfinylcycloheptane-1-carbonitrile
PubChem CID64690924
Molecular FormulaC11H19NOS
Molecular Weight213.35 g/mol
Exact Mass213.12
IUPAC Name2-propan-2-ylsulfinylcycloheptane-1-carbonitrile
SMILESCC(C)S(=O)C1CCCCCC1C#N
InChIInChI=1S/C11H19NOS/c1-9(2)14(13)11-7-5-3-4-6-10(11)8-12/h9-11H,3-7H2,1-2H3
InChIKeyMWFGIXSNGLCFII-UHFFFAOYSA-N
XLogP2.62
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Butan-2-ylsulfanylcycloheptane-1-carbonitrile
CID 43293208
2-Ethylsulfanylcycloheptane-1-carbonitrile
CID 43293217
2-Propylsulfanylcycloheptane-1-carbonitrile
CID 43293226
2-(2-Methylpropylsulfanyl)cycloheptane-1-carbonitrile
CID 43293261
2-Butylsulfanylcycloheptane-1-carbonitrile
CID 43615796
2-(2-Methylsulfonylethylsulfanyl)cycloheptane-1-carbonitrile
CID 55248111
2-Propan-2-ylsulfanylcycloheptane-1-carbonitrile
CID 60884508
2-Methylsulfanylcycloheptane-1-carbonitrile
CID 61024791
2-Butan-2-ylsulfinylcycloheptane-1-carbonitrile
CID 64689640
2-Tert-butylsulfinyl-4-ethylcyclohexane-1-carbonitrile
CID 64689662
4-Ethyl-2-propylsulfinylcyclohexane-1-carbonitrile
CID 64689868
2-Butan-2-ylsulfinyl-4-ethylcyclohexane-1-carbonitrile
CID 64690056

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfinylcycloheptane-1-carbonitrile?
The IUPAC name of 2-propan-2-ylsulfinylcycloheptane-1-carbonitrile (CID 64690924) is 2-propan-2-ylsulfinylcycloheptane-1-carbonitrile.
What is the SMILES notation for 2-propan-2-ylsulfinylcycloheptane-1-carbonitrile?
The canonical SMILES for 2-propan-2-ylsulfinylcycloheptane-1-carbonitrile is CC(C)S(=O)C1CCCCCC1C#N.
What is the InChIKey of 2-propan-2-ylsulfinylcycloheptane-1-carbonitrile?
The InChIKey is MWFGIXSNGLCFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS/c1-9(2)14(13)11-7-5-3-4-6-10(11)8-12/h9-11H,3-7H2,1-2H3.
What are the key properties of 2-propan-2-ylsulfinylcycloheptane-1-carbonitrile?
2-propan-2-ylsulfinylcycloheptane-1-carbonitrile has a molecular weight of 213.35 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfinylcycloheptane-1-carbonitrile is sourced from PubChem (CID 64690924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).