4-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidine

C17H11FN2S3 — CID 3660112

IUPAC4-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCSc1nc(Sc2ccc(F)cc2)c2sc3ccccc3c2n1
InChIInChI=1S/C17H11FN2S3/c1-21-17-19-14-12-4-2-3-5-13(12)23-15(14)16(20-17)22-11-8-6-10(18)7-9-11/h2-9H,1H3
InChIKeyQCBXBTXVZIUMJU-UHFFFAOYSA-N
MW358.49 g/mol
LogP5.86
Rot. Bonds3

About 4-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidine

4-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 3660112) has the molecular formula C17H11FN2S3 and a molecular weight of 358.49 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID3660112
Molecular FormulaC17H11FN2S3
Molecular Weight358.49 g/mol
Exact Mass358.01
IUPAC Name4-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCSc1nc(Sc2ccc(F)cc2)c2sc3ccccc3c2n1
InChIInChI=1S/C17H11FN2S3/c1-21-17-19-14-12-4-2-3-5-13(12)23-15(14)16(20-17)22-11-8-6-10(18)7-9-11/h2-9H,1H3
InChIKeyQCBXBTXVZIUMJU-UHFFFAOYSA-N
XLogP5.86
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.49
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidine (CID 3660112) is 4-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidine is CSc1nc(Sc2ccc(F)cc2)c2sc3ccccc3c2n1.
What is the InChIKey of 4-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is QCBXBTXVZIUMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2S3/c1-21-17-19-14-12-4-2-3-5-13(12)23-15(14)16(20-17)22-11-8-6-10(18)7-9-11/h2-9H,1H3.
What are the key properties of 4-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidine?
4-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 358.49 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 3660112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).