2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol

C7H10N2OS — CID 132648301

IUPAC2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol
SMILESC#CCSC1=NCC(O)CN1
InChIInChI=1S/C7H10N2OS/c1-2-3-11-7-8-4-6(10)5-9-7/h1,6,10H,3-5H2,(H,8,9)
InChIKeyJEXMTCMCTQPQQE-UHFFFAOYSA-N
MW170.24 g/mol
LogP-0.33
Rot. Bonds1

About 2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol

2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol (PubChem CID 132648301) has the molecular formula C7H10N2OS and a molecular weight of 170.24 g/mol. Its IUPAC name is 2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol.

Molecular Properties

Compound Name2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol
PubChem CID132648301
Molecular FormulaC7H10N2OS
Molecular Weight170.24 g/mol
Exact Mass170.05
IUPAC Name2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol
SMILESC#CCSC1=NCC(O)CN1
InChIInChI=1S/C7H10N2OS/c1-2-3-11-7-8-4-6(10)5-9-7/h1,6,10H,3-5H2,(H,8,9)
InChIKeyJEXMTCMCTQPQQE-UHFFFAOYSA-N
XLogP-0.33
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol?
The IUPAC name of 2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol (CID 132648301) is 2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol.
What is the SMILES notation for 2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol?
The canonical SMILES for 2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol is C#CCSC1=NCC(O)CN1.
What is the InChIKey of 2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol?
The InChIKey is JEXMTCMCTQPQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS/c1-2-3-11-7-8-4-6(10)5-9-7/h1,6,10H,3-5H2,(H,8,9).
What are the key properties of 2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol?
2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol has a molecular weight of 170.24 g/mol, XLogP of -0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol is sourced from PubChem (CID 132648301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).