2-(1,1-dihydroxythian-4-ylidene)acetonitrile

C7H11NO2S — CID 90331108

IUPAC2-(1,1-dihydroxythian-4-ylidene)acetonitrile
SMILESN#CC=C1CCS(O)(O)CC1
InChIInChI=1S/C7H11NO2S/c8-4-1-7-2-5-11(9,10)6-3-7/h1,9-10H,2-3,5-6H2
InChIKeyLGSGNUZREVPZTG-UHFFFAOYSA-N
MW173.24 g/mol
LogP1.98
Rot. Bonds

About 2-(1,1-dihydroxythian-4-ylidene)acetonitrile

2-(1,1-dihydroxythian-4-ylidene)acetonitrile (PubChem CID 90331108) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 2-(1,1-dihydroxythian-4-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(1,1-dihydroxythian-4-ylidene)acetonitrile
PubChem CID90331108
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name2-(1,1-dihydroxythian-4-ylidene)acetonitrile
SMILESN#CC=C1CCS(O)(O)CC1
InChIInChI=1S/C7H11NO2S/c8-4-1-7-2-5-11(9,10)6-3-7/h1,9-10H,2-3,5-6H2
InChIKeyLGSGNUZREVPZTG-UHFFFAOYSA-N
XLogP1.98
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1,1-dihydroxythian-4-ylidene)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dihydroxythian-4-ylidene)acetonitrile?
The IUPAC name of 2-(1,1-dihydroxythian-4-ylidene)acetonitrile (CID 90331108) is 2-(1,1-dihydroxythian-4-ylidene)acetonitrile.
What is the SMILES notation for 2-(1,1-dihydroxythian-4-ylidene)acetonitrile?
The canonical SMILES for 2-(1,1-dihydroxythian-4-ylidene)acetonitrile is N#CC=C1CCS(O)(O)CC1.
What is the InChIKey of 2-(1,1-dihydroxythian-4-ylidene)acetonitrile?
The InChIKey is LGSGNUZREVPZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c8-4-1-7-2-5-11(9,10)6-3-7/h1,9-10H,2-3,5-6H2.
What are the key properties of 2-(1,1-dihydroxythian-4-ylidene)acetonitrile?
2-(1,1-dihydroxythian-4-ylidene)acetonitrile has a molecular weight of 173.24 g/mol, XLogP of 1.98, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dihydroxythian-4-ylidene)acetonitrile is sourced from PubChem (CID 90331108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).