2-[2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylpropane-1,3-diol

C14H14F2N2O2S2 — CID 141306730

IUPAC2-[2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylpropane-1,3-diol
SMILESOCC(CO)Sc1ccnc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C14H14F2N2O2S2/c15-11-3-1-2-9(13(11)16)8-21-14-17-5-4-12(18-14)22-10(6-19)7-20/h1-5,10,19-20H,6-8H2
InChIKeyYTRZTYRSVULHIX-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.49
Rot. Bonds7

About 2-[2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylpropane-1,3-diol

2-[2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylpropane-1,3-diol (PubChem CID 141306730) has the molecular formula C14H14F2N2O2S2 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylpropane-1,3-diol.

Molecular Properties

Compound Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylpropane-1,3-diol
PubChem CID141306730
Molecular FormulaC14H14F2N2O2S2
Molecular Weight344.41 g/mol
Exact Mass344.05
IUPAC Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylpropane-1,3-diol
SMILESOCC(CO)Sc1ccnc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C14H14F2N2O2S2/c15-11-3-1-2-9(13(11)16)8-21-14-17-5-4-12(18-14)22-10(6-19)7-20/h1-5,10,19-20H,6-8H2
InChIKeyYTRZTYRSVULHIX-UHFFFAOYSA-N
XLogP2.49
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-({2-[(4-Methylphenyl)thio]ethyl}thio)pyrimidine
CID 2948897
2-Phenyl-4-(2-propen-1-ylthio)-pyrimidine
CID 96753
2-Benzylsulfanylpyrimidine
CID 472960
2-[2-(4-Fluorophenyl)sulfonylethylsulfanyl]pyrimidine
CID 2811797
2-Chloro-4-[(4-methylphenyl)sulfanyl]pyrimidine
CID 18327475
4-Benzylsulfanylpyrimidin-2-amine
CID 238734
2-[(4-Fluorobenzyl)sulfanyl]pyrimidine
CID 893419
2-[(3-Fluorophenyl)methylsulfanyl]pyrimidine
CID 4520278
2-(2,3,4,5,6-Pentafluorobenzylthio)pyrimidine
CID 15279027
2-[2-(Trifluoromethyl)phenyl]sulfanylpyrimidine
CID 22155955
2-[(2,3-Difluorophenyl)methylsulfanyl]pyrimidine
CID 47124414
2-[[4-(Trifluoromethyl)phenyl]thio]pyrimidine
CID 54295434

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylpropane-1,3-diol?
The IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylpropane-1,3-diol (CID 141306730) is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylpropane-1,3-diol.
What is the SMILES notation for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylpropane-1,3-diol?
The canonical SMILES for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylpropane-1,3-diol is OCC(CO)Sc1ccnc(SCc2cccc(F)c2F)n1.
What is the InChIKey of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylpropane-1,3-diol?
The InChIKey is YTRZTYRSVULHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2S2/c15-11-3-1-2-9(13(11)16)8-21-14-17-5-4-12(18-14)22-10(6-19)7-20/h1-5,10,19-20H,6-8H2.
What are the key properties of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylpropane-1,3-diol?
2-[2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylpropane-1,3-diol has a molecular weight of 344.41 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylpropane-1,3-diol is sourced from PubChem (CID 141306730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).