3-(propan-2-ylamino)thiolane-3-carbonitrile

C8H14N2S — CID 22893165

IUPAC3-(propan-2-ylamino)thiolane-3-carbonitrile
SMILESCC(C)NC1(C#N)CCSC1
InChIInChI=1S/C8H14N2S/c1-7(2)10-8(5-9)3-4-11-6-8/h7,10H,3-4,6H2,1-2H3
InChIKeyMMJJSIBLRIQNBW-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.38
Rot. Bonds2

About 3-(propan-2-ylamino)thiolane-3-carbonitrile

3-(propan-2-ylamino)thiolane-3-carbonitrile (PubChem CID 22893165) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 3-(propan-2-ylamino)thiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(propan-2-ylamino)thiolane-3-carbonitrile
PubChem CID22893165
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name3-(propan-2-ylamino)thiolane-3-carbonitrile
SMILESCC(C)NC1(C#N)CCSC1
InChIInChI=1S/C8H14N2S/c1-7(2)10-8(5-9)3-4-11-6-8/h7,10H,3-4,6H2,1-2H3
InChIKeyMMJJSIBLRIQNBW-UHFFFAOYSA-N
XLogP1.38
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylamino)thiolane-3-carbonitrile?
The IUPAC name of 3-(propan-2-ylamino)thiolane-3-carbonitrile (CID 22893165) is 3-(propan-2-ylamino)thiolane-3-carbonitrile.
What is the SMILES notation for 3-(propan-2-ylamino)thiolane-3-carbonitrile?
The canonical SMILES for 3-(propan-2-ylamino)thiolane-3-carbonitrile is CC(C)NC1(C#N)CCSC1.
What is the InChIKey of 3-(propan-2-ylamino)thiolane-3-carbonitrile?
The InChIKey is MMJJSIBLRIQNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-7(2)10-8(5-9)3-4-11-6-8/h7,10H,3-4,6H2,1-2H3.
What are the key properties of 3-(propan-2-ylamino)thiolane-3-carbonitrile?
3-(propan-2-ylamino)thiolane-3-carbonitrile has a molecular weight of 170.28 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylamino)thiolane-3-carbonitrile is sourced from PubChem (CID 22893165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).