2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)pyrimidine

C13H12N2S2 — CID 79326097

IUPAC2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)pyrimidine
SMILESc1cnc(SCC2Cc3ccccc3S2)nc1
InChIInChI=1S/C13H12N2S2/c1-2-5-12-10(4-1)8-11(17-12)9-16-13-14-6-3-7-15-13/h1-7,11H,8-9H2
InChIKeyKGBQOSMGHRYYHU-UHFFFAOYSA-N
MW260.39 g/mol
LogP3.29
Rot. Bonds3

About 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)pyrimidine

2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)pyrimidine (PubChem CID 79326097) has the molecular formula C13H12N2S2 and a molecular weight of 260.39 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)pyrimidine.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)pyrimidine
PubChem CID79326097
Molecular FormulaC13H12N2S2
Molecular Weight260.39 g/mol
Exact Mass260.04
IUPAC Name2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)pyrimidine
SMILESc1cnc(SCC2Cc3ccccc3S2)nc1
InChIInChI=1S/C13H12N2S2/c1-2-5-12-10(4-1)8-11(17-12)9-16-13-14-6-3-7-15-13/h1-7,11H,8-9H2
InChIKeyKGBQOSMGHRYYHU-UHFFFAOYSA-N
XLogP3.29
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.39
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)pyridine
CID 79327324
5-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-1-methyl-1,2,4-triazole
CID 104603619
2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine
CID 79322428
2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-methyl-1,3-thiazole
CID 79325640
2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-methyl-1,3-oxazole
CID 106924341
3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazole
CID 79325980
2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
CID 79322659
[2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-3-methylimidazol-4-yl]methanol
CID 79227620
2-(2-methylpropylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
CID 79326208
2-(3-methylbutan-2-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
CID 107754265
2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-6-methylaniline
CID 79222595
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)pyrimidine?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)pyrimidine (CID 79326097) is 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)pyrimidine.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)pyrimidine?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)pyrimidine is c1cnc(SCC2Cc3ccccc3S2)nc1.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)pyrimidine?
The InChIKey is KGBQOSMGHRYYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S2/c1-2-5-12-10(4-1)8-11(17-12)9-16-13-14-6-3-7-15-13/h1-7,11H,8-9H2.
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)pyrimidine?
2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)pyrimidine has a molecular weight of 260.39 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)pyrimidine is sourced from PubChem (CID 79326097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).