2-ethylsulfanylcycloheptane-1-carbonitrile

C10H17NS — CID 43293217

IUPAC2-ethylsulfanylcycloheptane-1-carbonitrile
SMILESCCSC1CCCCCC1C#N
InChIInChI=1S/C10H17NS/c1-2-12-10-7-5-3-4-6-9(10)8-11/h9-10H,2-7H2,1H3
InChIKeyZHTUNWZDSAWYBA-UHFFFAOYSA-N
MW183.32 g/mol
LogP3.21
Rot. Bonds2

About 2-ethylsulfanylcycloheptane-1-carbonitrile

2-ethylsulfanylcycloheptane-1-carbonitrile (PubChem CID 43293217) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is 2-ethylsulfanylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-ethylsulfanylcycloheptane-1-carbonitrile
PubChem CID43293217
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name2-ethylsulfanylcycloheptane-1-carbonitrile
SMILESCCSC1CCCCCC1C#N
InChIInChI=1S/C10H17NS/c1-2-12-10-7-5-3-4-6-9(10)8-11/h9-10H,2-7H2,1H3
InChIKeyZHTUNWZDSAWYBA-UHFFFAOYSA-N
XLogP3.21
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylcycloheptane-1-carbonitrile?
The IUPAC name of 2-ethylsulfanylcycloheptane-1-carbonitrile (CID 43293217) is 2-ethylsulfanylcycloheptane-1-carbonitrile.
What is the SMILES notation for 2-ethylsulfanylcycloheptane-1-carbonitrile?
The canonical SMILES for 2-ethylsulfanylcycloheptane-1-carbonitrile is CCSC1CCCCCC1C#N.
What is the InChIKey of 2-ethylsulfanylcycloheptane-1-carbonitrile?
The InChIKey is ZHTUNWZDSAWYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-2-12-10-7-5-3-4-6-9(10)8-11/h9-10H,2-7H2,1H3.
What are the key properties of 2-ethylsulfanylcycloheptane-1-carbonitrile?
2-ethylsulfanylcycloheptane-1-carbonitrile has a molecular weight of 183.32 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylcycloheptane-1-carbonitrile is sourced from PubChem (CID 43293217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).