thiane-2-carbonitrile

C6H9NS — CID 71346030

IUPACthiane-2-carbonitrile
SMILESN#CC1CCCCS1
InChIInChI=1S/C6H9NS/c7-5-6-3-1-2-4-8-6/h6H,1-4H2
InChIKeyZUBIQKKIDXWWHU-UHFFFAOYSA-N
MW127.21 g/mol
LogP1.80
Rot. Bonds

About thiane-2-carbonitrile

thiane-2-carbonitrile (PubChem CID 71346030) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is thiane-2-carbonitrile.

Molecular Properties

Compound Namethiane-2-carbonitrile
PubChem CID71346030
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Namethiane-2-carbonitrile
SMILESN#CC1CCCCS1
InChIInChI=1S/C6H9NS/c7-5-6-3-1-2-4-8-6/h6H,1-4H2
InChIKeyZUBIQKKIDXWWHU-UHFFFAOYSA-N
XLogP1.80
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of thiane-2-carbonitrile?
The IUPAC name of thiane-2-carbonitrile (CID 71346030) is thiane-2-carbonitrile.
What is the SMILES notation for thiane-2-carbonitrile?
The canonical SMILES for thiane-2-carbonitrile is N#CC1CCCCS1.
What is the InChIKey of thiane-2-carbonitrile?
The InChIKey is ZUBIQKKIDXWWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c7-5-6-3-1-2-4-8-6/h6H,1-4H2.
What are the key properties of thiane-2-carbonitrile?
thiane-2-carbonitrile has a molecular weight of 127.21 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for thiane-2-carbonitrile is sourced from PubChem (CID 71346030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).