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

C12H12N2O2S2 — CID 746456

IUPAC2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetic acid
SMILESO=C(O)CSc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C12H12N2O2S2/c15-9(16)5-17-11-10-7-3-1-2-4-8(7)18-12(10)14-6-13-11/h6H,1-5H2,(H,15,16)
InChIKeyGFFWEDHEGYCZHG-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.75
Rot. Bonds3

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

2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetic acid (PubChem CID 746456) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetic acid
PubChem CID746456
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetic acid
SMILESO=C(O)CSc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C12H12N2O2S2/c15-9(16)5-17-11-10-7-3-1-2-4-8(7)18-12(10)14-6-13-11/h6H,1-5H2,(H,15,16)
InChIKeyGFFWEDHEGYCZHG-UHFFFAOYSA-N
XLogP2.75
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetic acid?
The IUPAC name of 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetic acid (CID 746456) is 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetic acid.
What is the SMILES notation for 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetic acid?
The canonical SMILES for 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetic acid is O=C(O)CSc1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetic acid?
The InChIKey is GFFWEDHEGYCZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c15-9(16)5-17-11-10-7-3-1-2-4-8(7)18-12(10)14-6-13-11/h6H,1-5H2,(H,15,16).
What are the key properties of 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetic acid?
2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetic acid has a molecular weight of 280.37 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetic acid is sourced from PubChem (CID 746456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).