2-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile

C10H15NO4S — CID 117168887

IUPAC2-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile
SMILESCC1(C2CCCS2(=O)=O)OCC(CC#N)O1
InChIInChI=1S/C10H15NO4S/c1-10(9-3-2-6-16(9,12)13)14-7-8(15-10)4-5-11/h8-9H,2-4,6-7H2,1H3
InChIKeyRICNMUVTNWZSHZ-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.61
Rot. Bonds2

About 2-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile

2-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile (PubChem CID 117168887) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile
PubChem CID117168887
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name2-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile
SMILESCC1(C2CCCS2(=O)=O)OCC(CC#N)O1
InChIInChI=1S/C10H15NO4S/c1-10(9-3-2-6-16(9,12)13)14-7-8(15-10)4-5-11/h8-9H,2-4,6-7H2,1H3
InChIKeyRICNMUVTNWZSHZ-UHFFFAOYSA-N
XLogP0.61
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,4-dioxaspiro[4.4]nonan-3-yl)acetonitrile
CID 55270226
2-[2-(3-hydroxypropyl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile
CID 117168302
2-(6,6-dimethyloxan-2-yl)acetonitrile
CID 130585691
2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanamine
CID 117169128
2-(2-cyclohexyl-2-methyl-1,3-dioxolan-4-yl)ethanamine
CID 117170087
4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanenitrile
CID 14374516
2-(2-cyclohexyl-2-methyl-1,3-dioxolan-4-yl)acetic acid
CID 117170091
2-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetonitrile
CID 117169941
2-[(2S,5R)-5-(cyanomethyl)-1,4-dioxan-2-yl]acetonitrile
CID 131858747
2-(6-iodo-1,10-dioxaspiro[4.5]decan-2-yl)acetonitrile
CID 14487880
2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetonitrile
CID 117169515
2-(2-methyl-1,3-oxazolidin-2-yl)thiane 1,1-dioxide
CID 117227318

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile?
The IUPAC name of 2-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile (CID 117168887) is 2-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile?
The canonical SMILES for 2-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile is CC1(C2CCCS2(=O)=O)OCC(CC#N)O1.
What is the InChIKey of 2-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile?
The InChIKey is RICNMUVTNWZSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-10(9-3-2-6-16(9,12)13)14-7-8(15-10)4-5-11/h8-9H,2-4,6-7H2,1H3.
What are the key properties of 2-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile?
2-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile has a molecular weight of 245.30 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile is sourced from PubChem (CID 117168887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).