2-amino-3-(oxolan-2-ylmethylsulfanyl)propanenitrile

C8H14N2OS — CID 106495466

IUPAC2-amino-3-(oxolan-2-ylmethylsulfanyl)propanenitrile
SMILESN#CC(N)CSCC1CCCO1
InChIInChI=1S/C8H14N2OS/c9-4-7(10)5-12-6-8-2-1-3-11-8/h7-8H,1-3,5-6,10H2
InChIKeySHDXULYOQCMQMN-UHFFFAOYSA-N
MW186.28 g/mol
LogP0.75
Rot. Bonds4

About 2-amino-3-(oxolan-2-ylmethylsulfanyl)propanenitrile

2-amino-3-(oxolan-2-ylmethylsulfanyl)propanenitrile (PubChem CID 106495466) has the molecular formula C8H14N2OS and a molecular weight of 186.28 g/mol. Its IUPAC name is 2-amino-3-(oxolan-2-ylmethylsulfanyl)propanenitrile.

Molecular Properties

Compound Name2-amino-3-(oxolan-2-ylmethylsulfanyl)propanenitrile
PubChem CID106495466
Molecular FormulaC8H14N2OS
Molecular Weight186.28 g/mol
Exact Mass186.08
IUPAC Name2-amino-3-(oxolan-2-ylmethylsulfanyl)propanenitrile
SMILESN#CC(N)CSCC1CCCO1
InChIInChI=1S/C8H14N2OS/c9-4-7(10)5-12-6-8-2-1-3-11-8/h7-8H,1-3,5-6,10H2
InChIKeySHDXULYOQCMQMN-UHFFFAOYSA-N
XLogP0.75
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2R)-oxolan-2-yl]methylsulfanylmethyl]oxolane
CID 129402242
1-(oxolan-3-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine
CID 106496950
1-(oxolan-2-ylmethylsulfanyl)butan-2-ol
CID 103579647
2-[(2-bromo-3,3,3-trifluoropropyl)sulfanylmethyl]oxolane
CID 106493705
2-cyano-3-(oxolan-2-yl)propanoic acid
CID 154380651
2-[[2-(bromomethyl)-3-methylbutyl]sulfanylmethyl]oxolane
CID 106493716
1,3-bis(oxolan-2-yl)propan-2-amine
CID 62601237
2-(ethenylsulfanylmethyl)oxolane
CID 19076165
1-[4-(2-methylpropyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine
CID 106496760
2-(oxolan-2-ylmethylsulfanylmethyl)pentane-1-thiol
CID 106497624
2-[2-(bromomethyl)pentylsulfanylmethyl]oxolane
CID 106493696
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine
CID 106496906

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(oxolan-2-ylmethylsulfanyl)propanenitrile?
The IUPAC name of 2-amino-3-(oxolan-2-ylmethylsulfanyl)propanenitrile (CID 106495466) is 2-amino-3-(oxolan-2-ylmethylsulfanyl)propanenitrile.
What is the SMILES notation for 2-amino-3-(oxolan-2-ylmethylsulfanyl)propanenitrile?
The canonical SMILES for 2-amino-3-(oxolan-2-ylmethylsulfanyl)propanenitrile is N#CC(N)CSCC1CCCO1.
What is the InChIKey of 2-amino-3-(oxolan-2-ylmethylsulfanyl)propanenitrile?
The InChIKey is SHDXULYOQCMQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2OS/c9-4-7(10)5-12-6-8-2-1-3-11-8/h7-8H,1-3,5-6,10H2.
What are the key properties of 2-amino-3-(oxolan-2-ylmethylsulfanyl)propanenitrile?
2-amino-3-(oxolan-2-ylmethylsulfanyl)propanenitrile has a molecular weight of 186.28 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(oxolan-2-ylmethylsulfanyl)propanenitrile is sourced from PubChem (CID 106495466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).