1-(2-propan-2-yloxyethyl)-2-sulfanylidenefuro[3,2-d]pyrimidin-4-one

C11H14N2O3S — CID 175343248

IUPAC1-(2-propan-2-yloxyethyl)-2-sulfanylidenefuro[3,2-d]pyrimidin-4-one
SMILESCC(C)OCCn1c(=S)[nH]c(=O)c2occc21
InChIInChI=1S/C11H14N2O3S/c1-7(2)15-6-4-13-8-3-5-16-9(8)10(14)12-11(13)17/h3,5,7H,4,6H2,1-2H3,(H,12,14,17)
InChIKeyDHZXCPKOUHYLDH-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.08
Rot. Bonds4

About 1-(2-propan-2-yloxyethyl)-2-sulfanylidenefuro[3,2-d]pyrimidin-4-one

1-(2-propan-2-yloxyethyl)-2-sulfanylidenefuro[3,2-d]pyrimidin-4-one (PubChem CID 175343248) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-(2-propan-2-yloxyethyl)-2-sulfanylidenefuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(2-propan-2-yloxyethyl)-2-sulfanylidenefuro[3,2-d]pyrimidin-4-one
PubChem CID175343248
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name1-(2-propan-2-yloxyethyl)-2-sulfanylidenefuro[3,2-d]pyrimidin-4-one
SMILESCC(C)OCCn1c(=S)[nH]c(=O)c2occc21
InChIInChI=1S/C11H14N2O3S/c1-7(2)15-6-4-13-8-3-5-16-9(8)10(14)12-11(13)17/h3,5,7H,4,6H2,1-2H3,(H,12,14,17)
InChIKeyDHZXCPKOUHYLDH-UHFFFAOYSA-N
XLogP2.08
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-yloxyethyl)-2-sulfanylidenefuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 1-(2-propan-2-yloxyethyl)-2-sulfanylidenefuro[3,2-d]pyrimidin-4-one (CID 175343248) is 1-(2-propan-2-yloxyethyl)-2-sulfanylidenefuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 1-(2-propan-2-yloxyethyl)-2-sulfanylidenefuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 1-(2-propan-2-yloxyethyl)-2-sulfanylidenefuro[3,2-d]pyrimidin-4-one is CC(C)OCCn1c(=S)[nH]c(=O)c2occc21.
What is the InChIKey of 1-(2-propan-2-yloxyethyl)-2-sulfanylidenefuro[3,2-d]pyrimidin-4-one?
The InChIKey is DHZXCPKOUHYLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-7(2)15-6-4-13-8-3-5-16-9(8)10(14)12-11(13)17/h3,5,7H,4,6H2,1-2H3,(H,12,14,17).
What are the key properties of 1-(2-propan-2-yloxyethyl)-2-sulfanylidenefuro[3,2-d]pyrimidin-4-one?
1-(2-propan-2-yloxyethyl)-2-sulfanylidenefuro[3,2-d]pyrimidin-4-one has a molecular weight of 254.31 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-yloxyethyl)-2-sulfanylidenefuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 175343248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).