2-[4-[1-[(1,1-dioxothian-3-yl)amino]ethyl]phenoxy]acetonitrile

C15H20N2O3S — CID 63922916

IUPAC2-[4-[1-[(1,1-dioxothian-3-yl)amino]ethyl]phenoxy]acetonitrile
SMILESCC(NC1CCCS(=O)(=O)C1)c1ccc(OCC#N)cc1
InChIInChI=1S/C15H20N2O3S/c1-12(17-14-3-2-10-21(18,19)11-14)13-4-6-15(7-5-13)20-9-8-16/h4-7,12,14,17H,2-3,9-11H2,1H3
InChIKeyPIZGRMKKBHGYAN-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.82
Rot. Bonds5

About 2-[4-[1-[(1,1-dioxothian-3-yl)amino]ethyl]phenoxy]acetonitrile

2-[4-[1-[(1,1-dioxothian-3-yl)amino]ethyl]phenoxy]acetonitrile (PubChem CID 63922916) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[4-[1-[(1,1-dioxothian-3-yl)amino]ethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-[(1,1-dioxothian-3-yl)amino]ethyl]phenoxy]acetonitrile
PubChem CID63922916
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[4-[1-[(1,1-dioxothian-3-yl)amino]ethyl]phenoxy]acetonitrile
SMILESCC(NC1CCCS(=O)(=O)C1)c1ccc(OCC#N)cc1
InChIInChI=1S/C15H20N2O3S/c1-12(17-14-3-2-10-21(18,19)11-14)13-4-6-15(7-5-13)20-9-8-16/h4-7,12,14,17H,2-3,9-11H2,1H3
InChIKeyPIZGRMKKBHGYAN-UHFFFAOYSA-N
XLogP1.82
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-butylphenyl)ethyl]-1,1-dioxothian-3-amine
CID 63923883
2-[1-[4-(cyanomethoxy)phenyl]ethylamino]cyclopentane-1-carbonitrile
CID 62960931
2-[4-[1-[(2-ethylcyclohexyl)amino]ethyl]phenoxy]acetonitrile
CID 43784266
3-[(1,1-dioxothian-3-yl)amino]butanenitrile
CID 63922147
2-[4-[1-(1-cyclopropylethylamino)ethyl]phenoxy]acetonitrile
CID 43776527
2-[4-[1-[(4-hydroxycyclohexyl)methylamino]ethyl]phenoxy]acetonitrile
CID 106126098
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,1-dioxothian-3-amine
CID 63909902
2-[4-[1-(3-cyclopentylpropylamino)ethyl]phenoxy]acetonitrile
CID 103913730
3-[(1,1-dioxothian-3-yl)amino]-3-phenylpropanenitrile
CID 63923333
N-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-amine
CID 81382661
2-[4-[1-[(3-methylcyclohexyl)methylamino]ethyl]phenoxy]acetonitrile
CID 103883947
2-[4-[1-[(3-ethyl-2-methylcyclopentyl)amino]ethyl]phenoxy]acetonitrile
CID 64923501

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(1,1-dioxothian-3-yl)amino]ethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[1-[(1,1-dioxothian-3-yl)amino]ethyl]phenoxy]acetonitrile (CID 63922916) is 2-[4-[1-[(1,1-dioxothian-3-yl)amino]ethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[1-[(1,1-dioxothian-3-yl)amino]ethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[1-[(1,1-dioxothian-3-yl)amino]ethyl]phenoxy]acetonitrile is CC(NC1CCCS(=O)(=O)C1)c1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[1-[(1,1-dioxothian-3-yl)amino]ethyl]phenoxy]acetonitrile?
The InChIKey is PIZGRMKKBHGYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-12(17-14-3-2-10-21(18,19)11-14)13-4-6-15(7-5-13)20-9-8-16/h4-7,12,14,17H,2-3,9-11H2,1H3.
What are the key properties of 2-[4-[1-[(1,1-dioxothian-3-yl)amino]ethyl]phenoxy]acetonitrile?
2-[4-[1-[(1,1-dioxothian-3-yl)amino]ethyl]phenoxy]acetonitrile has a molecular weight of 308.40 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(1,1-dioxothian-3-yl)amino]ethyl]phenoxy]acetonitrile is sourced from PubChem (CID 63922916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).