2-(thian-4-ylidene)acetonitrile

C7H9NS — CID 86192126

IUPAC2-(thian-4-ylidene)acetonitrile
SMILESN#CC=C1CCSCC1
InChIInChI=1S/C7H9NS/c8-4-1-7-2-5-9-6-3-7/h1H,2-3,5-6H2
InChIKeyYDBPVFFEGCHFIR-UHFFFAOYSA-N
MW139.22 g/mol
LogP1.96
Rot. Bonds

About 2-(thian-4-ylidene)acetonitrile

2-(thian-4-ylidene)acetonitrile (PubChem CID 86192126) has the molecular formula C7H9NS and a molecular weight of 139.22 g/mol. Its IUPAC name is 2-(thian-4-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(thian-4-ylidene)acetonitrile
PubChem CID86192126
Molecular FormulaC7H9NS
Molecular Weight139.22 g/mol
Exact Mass139.05
IUPAC Name2-(thian-4-ylidene)acetonitrile
SMILESN#CC=C1CCSCC1
InChIInChI=1S/C7H9NS/c8-4-1-7-2-5-9-6-3-7/h1H,2-3,5-6H2
InChIKeyYDBPVFFEGCHFIR-UHFFFAOYSA-N
XLogP1.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Thian-4-ylidene)propanedinitrile
CID 53418403
4-Cyano-3,6-dihydro-6-methyl-2h-thiopyran
CID 129708004
2-(Thiolan-3-ylidene)acetonitrile
CID 70302081
3,6-dihydro-2H-thiopyran-5-carbonitrile
CID 89463642
2-(1,1-Dihydroxythian-4-ylidene)acetonitrile
CID 90331108
(Z)-3-methyl-5-methylsulfanylpent-2-enenitrile
CID 155700346
(E)-3-[2-(2-methylprop-2-enyl)-1,3-dithian-2-yl]prop-2-enenitrile
CID 13600109
(2Z)-2-(thian-3-ylidene)acetonitrile
CID 62873330
2-(Thian-3-ylidene)acetonitrile
CID 76951073
2-(2-Methylthian-3-ylidene)acetonitrile
CID 79951886
2-(5-Methylthiolan-3-ylidene)acetonitrile
CID 79953610
2-(2-Methylthiolan-3-ylidene)acetonitrile
CID 108425241

Frequently Asked Questions

What is the IUPAC name of 2-(thian-4-ylidene)acetonitrile?
The IUPAC name of 2-(thian-4-ylidene)acetonitrile (CID 86192126) is 2-(thian-4-ylidene)acetonitrile.
What is the SMILES notation for 2-(thian-4-ylidene)acetonitrile?
The canonical SMILES for 2-(thian-4-ylidene)acetonitrile is N#CC=C1CCSCC1.
What is the InChIKey of 2-(thian-4-ylidene)acetonitrile?
The InChIKey is YDBPVFFEGCHFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS/c8-4-1-7-2-5-9-6-3-7/h1H,2-3,5-6H2.
What are the key properties of 2-(thian-4-ylidene)acetonitrile?
2-(thian-4-ylidene)acetonitrile has a molecular weight of 139.22 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-4-ylidene)acetonitrile is sourced from PubChem (CID 86192126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).