3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-ol

C7H14N2OS — CID 131223236

IUPAC3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-ol
SMILESOCCCSC1=NCCCN1
InChIInChI=1S/C7H14N2OS/c10-5-2-6-11-7-8-3-1-4-9-7/h10H,1-6H2,(H,8,9)
InChIKeyIZJSLQLYEWPMBF-UHFFFAOYSA-N
MW174.27 g/mol
LogP0.45
Rot. Bonds3

About 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-ol

3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-ol (PubChem CID 131223236) has the molecular formula C7H14N2OS and a molecular weight of 174.27 g/mol. Its IUPAC name is 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-ol
PubChem CID131223236
Molecular FormulaC7H14N2OS
Molecular Weight174.27 g/mol
Exact Mass174.08
IUPAC Name3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-ol
SMILESOCCCSC1=NCCCN1
InChIInChI=1S/C7H14N2OS/c10-5-2-6-11-7-8-3-1-4-9-7/h10H,1-6H2,(H,8,9)
InChIKeyIZJSLQLYEWPMBF-UHFFFAOYSA-N
XLogP0.45
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-ol?
The IUPAC name of 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-ol (CID 131223236) is 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-ol.
What is the SMILES notation for 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-ol?
The canonical SMILES for 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-ol is OCCCSC1=NCCCN1.
What is the InChIKey of 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-ol?
The InChIKey is IZJSLQLYEWPMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2OS/c10-5-2-6-11-7-8-3-1-4-9-7/h10H,1-6H2,(H,8,9).
What are the key properties of 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-ol?
3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-ol has a molecular weight of 174.27 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-ol is sourced from PubChem (CID 131223236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).