2-amino-5-(thian-4-yl)pentanenitrile;ethane;molecular hydrogen

C12H26N2S — CID 142227881

IUPAC2-amino-5-(thian-4-yl)pentanenitrile;ethane;molecular hydrogen
SMILESCC.N#CC(N)CCCC1CCSCC1.[H][H]
InChIInChI=1S/C10H18N2S.C2H6.H2/c11-8-10(12)3-1-2-9-4-6-13-7-5-9;1-2;/h9-10H,1-7,12H2;1-2H3;1H
InChIKeyJPRDTFQSZPDHFL-UHFFFAOYSA-N
MW230.42 g/mol
LogP3.42
Rot. Bonds4

About 2-amino-5-(thian-4-yl)pentanenitrile;ethane;molecular hydrogen

2-amino-5-(thian-4-yl)pentanenitrile;ethane;molecular hydrogen (PubChem CID 142227881) has the molecular formula C12H26N2S and a molecular weight of 230.42 g/mol. Its IUPAC name is 2-amino-5-(thian-4-yl)pentanenitrile;ethane;molecular hydrogen.

Molecular Properties

Compound Name2-amino-5-(thian-4-yl)pentanenitrile;ethane;molecular hydrogen
PubChem CID142227881
Molecular FormulaC12H26N2S
Molecular Weight230.42 g/mol
Exact Mass230.18
IUPAC Name2-amino-5-(thian-4-yl)pentanenitrile;ethane;molecular hydrogen
SMILESCC.N#CC(N)CCCC1CCSCC1.[H][H]
InChIInChI=1S/C10H18N2S.C2H6.H2/c11-8-10(12)3-1-2-9-4-6-13-7-5-9;1-2;/h9-10H,1-7,12H2;1-2H3;1H
InChIKeyJPRDTFQSZPDHFL-UHFFFAOYSA-N
XLogP3.42
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(thian-4-yl)pentanenitrile;ethane;molecular hydrogen?
The IUPAC name of 2-amino-5-(thian-4-yl)pentanenitrile;ethane;molecular hydrogen (CID 142227881) is 2-amino-5-(thian-4-yl)pentanenitrile;ethane;molecular hydrogen.
What is the SMILES notation for 2-amino-5-(thian-4-yl)pentanenitrile;ethane;molecular hydrogen?
The canonical SMILES for 2-amino-5-(thian-4-yl)pentanenitrile;ethane;molecular hydrogen is CC.N#CC(N)CCCC1CCSCC1.[H][H].
What is the InChIKey of 2-amino-5-(thian-4-yl)pentanenitrile;ethane;molecular hydrogen?
The InChIKey is JPRDTFQSZPDHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S.C2H6.H2/c11-8-10(12)3-1-2-9-4-6-13-7-5-9;1-2;/h9-10H,1-7,12H2;1-2H3;1H.
What are the key properties of 2-amino-5-(thian-4-yl)pentanenitrile;ethane;molecular hydrogen?
2-amino-5-(thian-4-yl)pentanenitrile;ethane;molecular hydrogen has a molecular weight of 230.42 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(thian-4-yl)pentanenitrile;ethane;molecular hydrogen is sourced from PubChem (CID 142227881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).