5,5-dimethyl-7-sulfanylidene-6H-thieno[3,2-b]pyran-2-carbonitrile

C10H9NOS2 — CID 18323993

IUPAC5,5-dimethyl-7-sulfanylidene-6H-thieno[3,2-b]pyran-2-carbonitrile
SMILESCC1(C)CC(=S)c2sc(C#N)cc2O1
InChIInChI=1S/C10H9NOS2/c1-10(2)4-8(13)9-7(12-10)3-6(5-11)14-9/h3H,4H2,1-2H3
InChIKeyFZCRMNPQIUTVNE-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.90
Rot. Bonds

About 5,5-dimethyl-7-sulfanylidene-6H-thieno[3,2-b]pyran-2-carbonitrile

5,5-dimethyl-7-sulfanylidene-6H-thieno[3,2-b]pyran-2-carbonitrile (PubChem CID 18323993) has the molecular formula C10H9NOS2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 5,5-dimethyl-7-sulfanylidene-6H-thieno[3,2-b]pyran-2-carbonitrile.

Molecular Properties

Compound Name5,5-dimethyl-7-sulfanylidene-6H-thieno[3,2-b]pyran-2-carbonitrile
PubChem CID18323993
Molecular FormulaC10H9NOS2
Molecular Weight223.32 g/mol
Exact Mass223.01
IUPAC Name5,5-dimethyl-7-sulfanylidene-6H-thieno[3,2-b]pyran-2-carbonitrile
SMILESCC1(C)CC(=S)c2sc(C#N)cc2O1
InChIInChI=1S/C10H9NOS2/c1-10(2)4-8(13)9-7(12-10)3-6(5-11)14-9/h3H,4H2,1-2H3
InChIKeyFZCRMNPQIUTVNE-UHFFFAOYSA-N
XLogP2.90
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-7-sulfanylidene-6H-thieno[3,2-b]pyran-2-carbonitrile?
The IUPAC name of 5,5-dimethyl-7-sulfanylidene-6H-thieno[3,2-b]pyran-2-carbonitrile (CID 18323993) is 5,5-dimethyl-7-sulfanylidene-6H-thieno[3,2-b]pyran-2-carbonitrile.
What is the SMILES notation for 5,5-dimethyl-7-sulfanylidene-6H-thieno[3,2-b]pyran-2-carbonitrile?
The canonical SMILES for 5,5-dimethyl-7-sulfanylidene-6H-thieno[3,2-b]pyran-2-carbonitrile is CC1(C)CC(=S)c2sc(C#N)cc2O1.
What is the InChIKey of 5,5-dimethyl-7-sulfanylidene-6H-thieno[3,2-b]pyran-2-carbonitrile?
The InChIKey is FZCRMNPQIUTVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS2/c1-10(2)4-8(13)9-7(12-10)3-6(5-11)14-9/h3H,4H2,1-2H3.
What are the key properties of 5,5-dimethyl-7-sulfanylidene-6H-thieno[3,2-b]pyran-2-carbonitrile?
5,5-dimethyl-7-sulfanylidene-6H-thieno[3,2-b]pyran-2-carbonitrile has a molecular weight of 223.32 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-7-sulfanylidene-6H-thieno[3,2-b]pyran-2-carbonitrile is sourced from PubChem (CID 18323993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).