3-(3-hydroxypropylamino)-1,1-dioxothiolane-3-carbonitrile

C8H14N2O3S — CID 63166471

IUPAC3-(3-hydroxypropylamino)-1,1-dioxothiolane-3-carbonitrile
SMILESN#CC1(NCCCO)CCS(=O)(=O)C1
InChIInChI=1S/C8H14N2O3S/c9-6-8(10-3-1-4-11)2-5-14(12,13)7-8/h10-11H,1-5,7H2
InChIKeyOJDFYNDLQXEINJ-UHFFFAOYSA-N
MW218.28 g/mol
LogP-0.96
Rot. Bonds4

About 3-(3-hydroxypropylamino)-1,1-dioxothiolane-3-carbonitrile

3-(3-hydroxypropylamino)-1,1-dioxothiolane-3-carbonitrile (PubChem CID 63166471) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is 3-(3-hydroxypropylamino)-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(3-hydroxypropylamino)-1,1-dioxothiolane-3-carbonitrile
PubChem CID63166471
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC Name3-(3-hydroxypropylamino)-1,1-dioxothiolane-3-carbonitrile
SMILESN#CC1(NCCCO)CCS(=O)(=O)C1
InChIInChI=1S/C8H14N2O3S/c9-6-8(10-3-1-4-11)2-5-14(12,13)7-8/h10-11H,1-5,7H2
InChIKeyOJDFYNDLQXEINJ-UHFFFAOYSA-N
XLogP-0.96
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxypropylamino)cyclohexane-1-carbonitrile
CID 28702725
8-(3-hydroxypropylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 62588215
1,1-dioxo-3-(prop-2-ynylamino)thiane-3-carbonitrile
CID 63923459
3-(cyclopropylmethylamino)-1,1-dioxothiane-3-carbonitrile
CID 63922865
1-(3-hydroxypropylamino)-3-methylcyclohexane-1-carbonitrile
CID 62586972
4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile
CID 60720124
1-ethyl-4-(3-hydroxypropylamino)azepane-4-carbonitrile
CID 65076348
3-ethoxy-1-(3-hydroxypropylamino)cyclobutane-1-carbonitrile
CID 106822514
2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]ethanol
CID 7059103
1-(3-hydroxypropylamino)-3-(2-methylpropyl)cyclohexane-1-carbonitrile
CID 107429248
4,4-difluoro-1-(2-hydroxyethylamino)cyclohexane-1-carbonitrile
CID 164659287
3-(3-hydroxy-2-methylpropyl)-1,1-dioxothiolane-3-carbonitrile
CID 130514347

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropylamino)-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-(3-hydroxypropylamino)-1,1-dioxothiolane-3-carbonitrile (CID 63166471) is 3-(3-hydroxypropylamino)-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-(3-hydroxypropylamino)-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-(3-hydroxypropylamino)-1,1-dioxothiolane-3-carbonitrile is N#CC1(NCCCO)CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-hydroxypropylamino)-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is OJDFYNDLQXEINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S/c9-6-8(10-3-1-4-11)2-5-14(12,13)7-8/h10-11H,1-5,7H2.
What are the key properties of 3-(3-hydroxypropylamino)-1,1-dioxothiolane-3-carbonitrile?
3-(3-hydroxypropylamino)-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 218.28 g/mol, XLogP of -0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropylamino)-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 63166471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).