1-(3-fluorophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanol

C18H17FN2OS2 — CID 87012783

IUPAC1-(3-fluorophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanol
SMILESOC(CSc1ncnc2sc3c(c12)CCCC3)c1cccc(F)c1
InChIInChI=1S/C18H17FN2OS2/c19-12-5-3-4-11(8-12)14(22)9-23-17-16-13-6-1-2-7-15(13)24-18(16)21-10-20-17/h3-5,8,10,14,22H,1-2,6-7,9H2
InChIKeyCSEJZFDWGISPEU-UHFFFAOYSA-N
MW360.48 g/mol
LogP4.53
Rot. Bonds4

About 1-(3-fluorophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanol

1-(3-fluorophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanol (PubChem CID 87012783) has the molecular formula C18H17FN2OS2 and a molecular weight of 360.48 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanol.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanol
PubChem CID87012783
Molecular FormulaC18H17FN2OS2
Molecular Weight360.48 g/mol
Exact Mass360.08
IUPAC Name1-(3-fluorophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanol
SMILESOC(CSc1ncnc2sc3c(c12)CCCC3)c1cccc(F)c1
InChIInChI=1S/C18H17FN2OS2/c19-12-5-3-4-11(8-12)14(22)9-23-17-16-13-6-1-2-7-15(13)24-18(16)21-10-20-17/h3-5,8,10,14,22H,1-2,6-7,9H2
InChIKeyCSEJZFDWGISPEU-UHFFFAOYSA-N
XLogP4.53
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanol?
The IUPAC name of 1-(3-fluorophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanol (CID 87012783) is 1-(3-fluorophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanol.
What is the SMILES notation for 1-(3-fluorophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanol?
The canonical SMILES for 1-(3-fluorophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanol is OC(CSc1ncnc2sc3c(c12)CCCC3)c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanol?
The InChIKey is CSEJZFDWGISPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2OS2/c19-12-5-3-4-11(8-12)14(22)9-23-17-16-13-6-1-2-7-15(13)24-18(16)21-10-20-17/h3-5,8,10,14,22H,1-2,6-7,9H2.
What are the key properties of 1-(3-fluorophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanol?
1-(3-fluorophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanol has a molecular weight of 360.48 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanol is sourced from PubChem (CID 87012783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).