2-propan-2-ylsulfanylcycloheptane-1-carbonitrile

C11H19NS — CID 60884508

IUPAC2-propan-2-ylsulfanylcycloheptane-1-carbonitrile
SMILESCC(C)SC1CCCCCC1C#N
InChIInChI=1S/C11H19NS/c1-9(2)13-11-7-5-3-4-6-10(11)8-12/h9-11H,3-7H2,1-2H3
InChIKeyNJVUKAWJTMGCER-UHFFFAOYSA-N
MW197.35 g/mol
LogP3.60
Rot. Bonds2

About 2-propan-2-ylsulfanylcycloheptane-1-carbonitrile

2-propan-2-ylsulfanylcycloheptane-1-carbonitrile (PubChem CID 60884508) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 2-propan-2-ylsulfanylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-propan-2-ylsulfanylcycloheptane-1-carbonitrile
PubChem CID60884508
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name2-propan-2-ylsulfanylcycloheptane-1-carbonitrile
SMILESCC(C)SC1CCCCCC1C#N
InChIInChI=1S/C11H19NS/c1-9(2)13-11-7-5-3-4-6-10(11)8-12/h9-11H,3-7H2,1-2H3
InChIKeyNJVUKAWJTMGCER-UHFFFAOYSA-N
XLogP3.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfanylcycloheptane-1-carbonitrile?
The IUPAC name of 2-propan-2-ylsulfanylcycloheptane-1-carbonitrile (CID 60884508) is 2-propan-2-ylsulfanylcycloheptane-1-carbonitrile.
What is the SMILES notation for 2-propan-2-ylsulfanylcycloheptane-1-carbonitrile?
The canonical SMILES for 2-propan-2-ylsulfanylcycloheptane-1-carbonitrile is CC(C)SC1CCCCCC1C#N.
What is the InChIKey of 2-propan-2-ylsulfanylcycloheptane-1-carbonitrile?
The InChIKey is NJVUKAWJTMGCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-9(2)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-ylsulfanylcycloheptane-1-carbonitrile?
2-propan-2-ylsulfanylcycloheptane-1-carbonitrile has a molecular weight of 197.35 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfanylcycloheptane-1-carbonitrile is sourced from PubChem (CID 60884508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).