2-methylsulfanyl-4-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

C9H12N2O3S2 — CID 83856383

IUPAC2-methylsulfanyl-4-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
SMILESCSc1nc2c(c(S(C)(=O)=O)n1)COCC2
InChIInChI=1S/C9H12N2O3S2/c1-15-9-10-7-3-4-14-5-6(7)8(11-9)16(2,12)13/h3-5H2,1-2H3
InChIKeyUPKZFCXXNYLXPB-UHFFFAOYSA-N
MW260.34 g/mol
LogP0.67
Rot. Bonds2

About 2-methylsulfanyl-4-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

2-methylsulfanyl-4-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (PubChem CID 83856383) has the molecular formula C9H12N2O3S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-methylsulfanyl-4-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-4-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
PubChem CID83856383
Molecular FormulaC9H12N2O3S2
Molecular Weight260.34 g/mol
Exact Mass260.03
IUPAC Name2-methylsulfanyl-4-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
SMILESCSc1nc2c(c(S(C)(=O)=O)n1)COCC2
InChIInChI=1S/C9H12N2O3S2/c1-15-9-10-7-3-4-14-5-6(7)8(11-9)16(2,12)13/h3-5H2,1-2H3
InChIKeyUPKZFCXXNYLXPB-UHFFFAOYSA-N
XLogP0.67
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-bis(methylsulfonyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 59634358
N-methyl-1-(2-methylsulfanyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)methanamine
CID 83871703
4-methyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-one
CID 105432959
N-[2-(2-chlorophenyl)ethyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
CID 142062376
2-(methylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696358
2-methyl-4-methylsulfonyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 83856398
3-methyl-2,4,6,7-tetrahydropyrano[4,3-c]pyrazole
CID 70661479
1-(4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)-N,N-dimethylmethanamine
CID 106470539
2-(1-methylsulfonylethyl)-N-propyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
CID 106472555
2-pyrrolidin-1-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696263
2-(butan-2-ylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696363
N-ethyl-2-(4-methylsulfanylphenyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
CID 106472694

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?
The IUPAC name of 2-methylsulfanyl-4-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (CID 83856383) is 2-methylsulfanyl-4-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-4-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?
The canonical SMILES for 2-methylsulfanyl-4-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is CSc1nc2c(c(S(C)(=O)=O)n1)COCC2.
What is the InChIKey of 2-methylsulfanyl-4-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?
The InChIKey is UPKZFCXXNYLXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S2/c1-15-9-10-7-3-4-14-5-6(7)8(11-9)16(2,12)13/h3-5H2,1-2H3.
What are the key properties of 2-methylsulfanyl-4-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?
2-methylsulfanyl-4-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine has a molecular weight of 260.34 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is sourced from PubChem (CID 83856383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).