4-(6,6-difluorohex-5-enylsulfonyl)thieno[2,3-d]pyrimidine

C12H12F2N2O2S2 — CID 86090339

IUPAC4-(6,6-difluorohex-5-enylsulfonyl)thieno[2,3-d]pyrimidine
SMILESO=S(=O)(CCCCC=C(F)F)c1ncnc2sccc12
InChIInChI=1S/C12H12F2N2O2S2/c13-10(14)4-2-1-3-7-20(17,18)12-9-5-6-19-11(9)15-8-16-12/h4-6,8H,1-3,7H2
InChIKeyKMKFWTFXOBDPOH-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.42
Rot. Bonds6

About 4-(6,6-difluorohex-5-enylsulfonyl)thieno[2,3-d]pyrimidine

4-(6,6-difluorohex-5-enylsulfonyl)thieno[2,3-d]pyrimidine (PubChem CID 86090339) has the molecular formula C12H12F2N2O2S2 and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-(6,6-difluorohex-5-enylsulfonyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(6,6-difluorohex-5-enylsulfonyl)thieno[2,3-d]pyrimidine
PubChem CID86090339
Molecular FormulaC12H12F2N2O2S2
Molecular Weight318.37 g/mol
Exact Mass318.03
IUPAC Name4-(6,6-difluorohex-5-enylsulfonyl)thieno[2,3-d]pyrimidine
SMILESO=S(=O)(CCCCC=C(F)F)c1ncnc2sccc12
InChIInChI=1S/C12H12F2N2O2S2/c13-10(14)4-2-1-3-7-20(17,18)12-9-5-6-19-11(9)15-8-16-12/h4-6,8H,1-3,7H2
InChIKeyKMKFWTFXOBDPOH-UHFFFAOYSA-N
XLogP3.42
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6,6-difluorohex-5-enylsulfonyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-(6,6-difluorohex-5-enylsulfonyl)thieno[2,3-d]pyrimidine (CID 86090339) is 4-(6,6-difluorohex-5-enylsulfonyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(6,6-difluorohex-5-enylsulfonyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(6,6-difluorohex-5-enylsulfonyl)thieno[2,3-d]pyrimidine is O=S(=O)(CCCCC=C(F)F)c1ncnc2sccc12.
What is the InChIKey of 4-(6,6-difluorohex-5-enylsulfonyl)thieno[2,3-d]pyrimidine?
The InChIKey is KMKFWTFXOBDPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2S2/c13-10(14)4-2-1-3-7-20(17,18)12-9-5-6-19-11(9)15-8-16-12/h4-6,8H,1-3,7H2.
What are the key properties of 4-(6,6-difluorohex-5-enylsulfonyl)thieno[2,3-d]pyrimidine?
4-(6,6-difluorohex-5-enylsulfonyl)thieno[2,3-d]pyrimidine has a molecular weight of 318.37 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6-difluorohex-5-enylsulfonyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 86090339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).