2-propylsulfinylcycloheptane-1-carbonitrile

C11H19NOS — CID 64690684

IUPAC2-propylsulfinylcycloheptane-1-carbonitrile
SMILESCCCS(=O)C1CCCCCC1C#N
InChIInChI=1S/C11H19NOS/c1-2-8-14(13)11-7-5-3-4-6-10(11)9-12/h10-11H,2-8H2,1H3
InChIKeyJZEFSKXDMONPII-UHFFFAOYSA-N
MW213.35 g/mol
LogP2.62
Rot. Bonds3

About 2-propylsulfinylcycloheptane-1-carbonitrile

2-propylsulfinylcycloheptane-1-carbonitrile (PubChem CID 64690684) has the molecular formula C11H19NOS and a molecular weight of 213.35 g/mol. Its IUPAC name is 2-propylsulfinylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-propylsulfinylcycloheptane-1-carbonitrile
PubChem CID64690684
Molecular FormulaC11H19NOS
Molecular Weight213.35 g/mol
Exact Mass213.12
IUPAC Name2-propylsulfinylcycloheptane-1-carbonitrile
SMILESCCCS(=O)C1CCCCCC1C#N
InChIInChI=1S/C11H19NOS/c1-2-8-14(13)11-7-5-3-4-6-10(11)9-12/h10-11H,2-8H2,1H3
InChIKeyJZEFSKXDMONPII-UHFFFAOYSA-N
XLogP2.62
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 2-propylsulfinylcycloheptane-1-carbonitrile?
The IUPAC name of 2-propylsulfinylcycloheptane-1-carbonitrile (CID 64690684) is 2-propylsulfinylcycloheptane-1-carbonitrile.
What is the SMILES notation for 2-propylsulfinylcycloheptane-1-carbonitrile?
The canonical SMILES for 2-propylsulfinylcycloheptane-1-carbonitrile is CCCS(=O)C1CCCCCC1C#N.
What is the InChIKey of 2-propylsulfinylcycloheptane-1-carbonitrile?
The InChIKey is JZEFSKXDMONPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS/c1-2-8-14(13)11-7-5-3-4-6-10(11)9-12/h10-11H,2-8H2,1H3.
What are the key properties of 2-propylsulfinylcycloheptane-1-carbonitrile?
2-propylsulfinylcycloheptane-1-carbonitrile has a molecular weight of 213.35 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfinylcycloheptane-1-carbonitrile is sourced from PubChem (CID 64690684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).