2-(3-hydroxy-1,1-dioxothian-4-yl)acetonitrile

C7H11NO3S — CID 105443637

IUPAC2-(3-hydroxy-1,1-dioxothian-4-yl)acetonitrile
SMILESN#CCC1CCS(=O)(=O)CC1O
InChIInChI=1S/C7H11NO3S/c8-3-1-6-2-4-12(10,11)5-7(6)9/h6-7,9H,1-2,4-5H2
InChIKeyAPBPPFHTVGEGDD-UHFFFAOYSA-N
MW189.24 g/mol
LogP-0.30
Rot. Bonds1

About 2-(3-hydroxy-1,1-dioxothian-4-yl)acetonitrile

2-(3-hydroxy-1,1-dioxothian-4-yl)acetonitrile (PubChem CID 105443637) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 2-(3-hydroxy-1,1-dioxothian-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-hydroxy-1,1-dioxothian-4-yl)acetonitrile
PubChem CID105443637
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name2-(3-hydroxy-1,1-dioxothian-4-yl)acetonitrile
SMILESN#CCC1CCS(=O)(=O)CC1O
InChIInChI=1S/C7H11NO3S/c8-3-1-6-2-4-12(10,11)5-7(6)9/h6-7,9H,1-2,4-5H2
InChIKeyAPBPPFHTVGEGDD-UHFFFAOYSA-N
XLogP-0.30
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-fluoropropyl)-1,1-dioxothian-3-ol
CID 115026931
3-[(3S)-1,1-dioxothiolan-3-yl]propanenitrile
CID 52904792
3,4-diethylthiane 1,1-dioxide
CID 89014095
(3S,4S)-1,1-dioxothiolane-3,4-diol
CID 7059048
3-(2-fluoropropyl)-1,1-dioxothian-4-ol
CID 115026929
4-hydroxy-1,1-dioxothiane-3-carboxylic acid
CID 82401360
N-(3-cyanopropyl)-1,1-dioxothiolane-3-carboxamide
CID 64904761
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]cycloheptan-1-ol
CID 62609025
(3R,4R)-3,4-dimethylthiane 1,1-dioxide
CID 58714657
[(3S)-1,1-dioxothiolan-3-yl]-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azanium
CID 11883869
N-cyano-1,1-dioxothiolane-3-carboxamide
CID 79195189
2-[4-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]phenyl]acetonitrile
CID 60720933

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-1,1-dioxothian-4-yl)acetonitrile?
The IUPAC name of 2-(3-hydroxy-1,1-dioxothian-4-yl)acetonitrile (CID 105443637) is 2-(3-hydroxy-1,1-dioxothian-4-yl)acetonitrile.
What is the SMILES notation for 2-(3-hydroxy-1,1-dioxothian-4-yl)acetonitrile?
The canonical SMILES for 2-(3-hydroxy-1,1-dioxothian-4-yl)acetonitrile is N#CCC1CCS(=O)(=O)CC1O.
What is the InChIKey of 2-(3-hydroxy-1,1-dioxothian-4-yl)acetonitrile?
The InChIKey is APBPPFHTVGEGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c8-3-1-6-2-4-12(10,11)5-7(6)9/h6-7,9H,1-2,4-5H2.
What are the key properties of 2-(3-hydroxy-1,1-dioxothian-4-yl)acetonitrile?
2-(3-hydroxy-1,1-dioxothian-4-yl)acetonitrile has a molecular weight of 189.24 g/mol, XLogP of -0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-1,1-dioxothian-4-yl)acetonitrile is sourced from PubChem (CID 105443637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).