ethane;4-propan-2-ylthiane-4-carbonitrile

C11H21NS — CID 169229227

IUPACethane;4-propan-2-ylthiane-4-carbonitrile
SMILESCC.CC(C)C1(C#N)CCSCC1
InChIInChI=1S/C9H15NS.C2H6/c1-8(2)9(7-10)3-5-11-6-4-9;1-2/h8H,3-6H2,1-2H3;1-2H3
InChIKeyFSLSBHBGCNFSJI-UHFFFAOYSA-N
MW199.36 g/mol
LogP3.71
Rot. Bonds1

About ethane;4-propan-2-ylthiane-4-carbonitrile

ethane;4-propan-2-ylthiane-4-carbonitrile (PubChem CID 169229227) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is ethane;4-propan-2-ylthiane-4-carbonitrile.

Molecular Properties

Compound Nameethane;4-propan-2-ylthiane-4-carbonitrile
PubChem CID169229227
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Nameethane;4-propan-2-ylthiane-4-carbonitrile
SMILESCC.CC(C)C1(C#N)CCSCC1
InChIInChI=1S/C9H15NS.C2H6/c1-8(2)9(7-10)3-5-11-6-4-9;1-2/h8H,3-6H2,1-2H3;1-2H3
InChIKeyFSLSBHBGCNFSJI-UHFFFAOYSA-N
XLogP3.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;4-propan-2-ylthiane-4-carbonitrile?
The IUPAC name of ethane;4-propan-2-ylthiane-4-carbonitrile (CID 169229227) is ethane;4-propan-2-ylthiane-4-carbonitrile.
What is the SMILES notation for ethane;4-propan-2-ylthiane-4-carbonitrile?
The canonical SMILES for ethane;4-propan-2-ylthiane-4-carbonitrile is CC.CC(C)C1(C#N)CCSCC1.
What is the InChIKey of ethane;4-propan-2-ylthiane-4-carbonitrile?
The InChIKey is FSLSBHBGCNFSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS.C2H6/c1-8(2)9(7-10)3-5-11-6-4-9;1-2/h8H,3-6H2,1-2H3;1-2H3.
What are the key properties of ethane;4-propan-2-ylthiane-4-carbonitrile?
ethane;4-propan-2-ylthiane-4-carbonitrile has a molecular weight of 199.36 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-propan-2-ylthiane-4-carbonitrile is sourced from PubChem (CID 169229227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).