2-benzylsulfanyl-4-(2,5-dichlorothiophen-3-yl)pyrimidine

C15H10Cl2N2S2 — CID 3696050

IUPAC2-benzylsulfanyl-4-(2,5-dichlorothiophen-3-yl)pyrimidine
SMILESClc1cc(-c2ccnc(SCc3ccccc3)n2)c(Cl)s1
InChIInChI=1S/C15H10Cl2N2S2/c16-13-8-11(14(17)21-13)12-6-7-18-15(19-12)20-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyUTKKMVRTPRBONH-UHFFFAOYSA-N
MW353.30 g/mol
LogP5.80
Rot. Bonds4

About 2-benzylsulfanyl-4-(2,5-dichlorothiophen-3-yl)pyrimidine

2-benzylsulfanyl-4-(2,5-dichlorothiophen-3-yl)pyrimidine (PubChem CID 3696050) has the molecular formula C15H10Cl2N2S2 and a molecular weight of 353.30 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(2,5-dichlorothiophen-3-yl)pyrimidine.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(2,5-dichlorothiophen-3-yl)pyrimidine
PubChem CID3696050
Molecular FormulaC15H10Cl2N2S2
Molecular Weight353.30 g/mol
Exact Mass351.97
IUPAC Name2-benzylsulfanyl-4-(2,5-dichlorothiophen-3-yl)pyrimidine
SMILESClc1cc(-c2ccnc(SCc3ccccc3)n2)c(Cl)s1
InChIInChI=1S/C15H10Cl2N2S2/c16-13-8-11(14(17)21-13)12-6-7-18-15(19-12)20-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyUTKKMVRTPRBONH-UHFFFAOYSA-N
XLogP5.80
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.30
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(2,5-dichlorothiophen-3-yl)pyrimidine?
The IUPAC name of 2-benzylsulfanyl-4-(2,5-dichlorothiophen-3-yl)pyrimidine (CID 3696050) is 2-benzylsulfanyl-4-(2,5-dichlorothiophen-3-yl)pyrimidine.
What is the SMILES notation for 2-benzylsulfanyl-4-(2,5-dichlorothiophen-3-yl)pyrimidine?
The canonical SMILES for 2-benzylsulfanyl-4-(2,5-dichlorothiophen-3-yl)pyrimidine is Clc1cc(-c2ccnc(SCc3ccccc3)n2)c(Cl)s1.
What is the InChIKey of 2-benzylsulfanyl-4-(2,5-dichlorothiophen-3-yl)pyrimidine?
The InChIKey is UTKKMVRTPRBONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2S2/c16-13-8-11(14(17)21-13)12-6-7-18-15(19-12)20-9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 2-benzylsulfanyl-4-(2,5-dichlorothiophen-3-yl)pyrimidine?
2-benzylsulfanyl-4-(2,5-dichlorothiophen-3-yl)pyrimidine has a molecular weight of 353.30 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(2,5-dichlorothiophen-3-yl)pyrimidine is sourced from PubChem (CID 3696050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).