2-methylsulfanylspiro[3.3]heptane-2-carbonitrile

C9H13NS — CID 65131175

IUPAC2-methylsulfanylspiro[3.3]heptane-2-carbonitrile
SMILESCSC1(C#N)CC2(CCC2)C1
InChIInChI=1S/C9H13NS/c1-11-9(7-10)5-8(6-9)3-2-4-8/h2-6H2,1H3
InChIKeyHINHQWIALHBQLB-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.58
Rot. Bonds1

About 2-methylsulfanylspiro[3.3]heptane-2-carbonitrile

2-methylsulfanylspiro[3.3]heptane-2-carbonitrile (PubChem CID 65131175) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 2-methylsulfanylspiro[3.3]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanylspiro[3.3]heptane-2-carbonitrile
PubChem CID65131175
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name2-methylsulfanylspiro[3.3]heptane-2-carbonitrile
SMILESCSC1(C#N)CC2(CCC2)C1
InChIInChI=1S/C9H13NS/c1-11-9(7-10)5-8(6-9)3-2-4-8/h2-6H2,1H3
InChIKeyHINHQWIALHBQLB-UHFFFAOYSA-N
XLogP2.58
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylspiro[3.3]heptane-2-carbonitrile?
The IUPAC name of 2-methylsulfanylspiro[3.3]heptane-2-carbonitrile (CID 65131175) is 2-methylsulfanylspiro[3.3]heptane-2-carbonitrile.
What is the SMILES notation for 2-methylsulfanylspiro[3.3]heptane-2-carbonitrile?
The canonical SMILES for 2-methylsulfanylspiro[3.3]heptane-2-carbonitrile is CSC1(C#N)CC2(CCC2)C1.
What is the InChIKey of 2-methylsulfanylspiro[3.3]heptane-2-carbonitrile?
The InChIKey is HINHQWIALHBQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-11-9(7-10)5-8(6-9)3-2-4-8/h2-6H2,1H3.
What are the key properties of 2-methylsulfanylspiro[3.3]heptane-2-carbonitrile?
2-methylsulfanylspiro[3.3]heptane-2-carbonitrile has a molecular weight of 167.28 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylspiro[3.3]heptane-2-carbonitrile is sourced from PubChem (CID 65131175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).