2-ethylsulfanyl-8,8-difluoro-3,5,6,7-tetrahydroquinazolin-4-one

C10H12F2N2OS — CID 142062353

IUPAC2-ethylsulfanyl-8,8-difluoro-3,5,6,7-tetrahydroquinazolin-4-one
SMILESCCSc1nc2c(c(=O)[nH]1)CCCC2(F)F
InChIInChI=1S/C10H12F2N2OS/c1-2-16-9-13-7-6(8(15)14-9)4-3-5-10(7,11)12/h2-5H2,1H3,(H,13,14,15)
InChIKeyRUWWMMKEMXFCFA-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.31
Rot. Bonds2

About 2-ethylsulfanyl-8,8-difluoro-3,5,6,7-tetrahydroquinazolin-4-one

2-ethylsulfanyl-8,8-difluoro-3,5,6,7-tetrahydroquinazolin-4-one (PubChem CID 142062353) has the molecular formula C10H12F2N2OS and a molecular weight of 246.28 g/mol. Its IUPAC name is 2-ethylsulfanyl-8,8-difluoro-3,5,6,7-tetrahydroquinazolin-4-one.

Molecular Properties

Compound Name2-ethylsulfanyl-8,8-difluoro-3,5,6,7-tetrahydroquinazolin-4-one
PubChem CID142062353
Molecular FormulaC10H12F2N2OS
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name2-ethylsulfanyl-8,8-difluoro-3,5,6,7-tetrahydroquinazolin-4-one
SMILESCCSc1nc2c(c(=O)[nH]1)CCCC2(F)F
InChIInChI=1S/C10H12F2N2OS/c1-2-16-9-13-7-6(8(15)14-9)4-3-5-10(7,11)12/h2-5H2,1H3,(H,13,14,15)
InChIKeyRUWWMMKEMXFCFA-UHFFFAOYSA-N
XLogP2.31
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-8,8-difluoro-3,5,6,7-tetrahydroquinazolin-4-one?
The IUPAC name of 2-ethylsulfanyl-8,8-difluoro-3,5,6,7-tetrahydroquinazolin-4-one (CID 142062353) is 2-ethylsulfanyl-8,8-difluoro-3,5,6,7-tetrahydroquinazolin-4-one.
What is the SMILES notation for 2-ethylsulfanyl-8,8-difluoro-3,5,6,7-tetrahydroquinazolin-4-one?
The canonical SMILES for 2-ethylsulfanyl-8,8-difluoro-3,5,6,7-tetrahydroquinazolin-4-one is CCSc1nc2c(c(=O)[nH]1)CCCC2(F)F.
What is the InChIKey of 2-ethylsulfanyl-8,8-difluoro-3,5,6,7-tetrahydroquinazolin-4-one?
The InChIKey is RUWWMMKEMXFCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2OS/c1-2-16-9-13-7-6(8(15)14-9)4-3-5-10(7,11)12/h2-5H2,1H3,(H,13,14,15).
What are the key properties of 2-ethylsulfanyl-8,8-difluoro-3,5,6,7-tetrahydroquinazolin-4-one?
2-ethylsulfanyl-8,8-difluoro-3,5,6,7-tetrahydroquinazolin-4-one has a molecular weight of 246.28 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-8,8-difluoro-3,5,6,7-tetrahydroquinazolin-4-one is sourced from PubChem (CID 142062353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).