4-ethynylthian-4-ol

C7H10OS — CID 87082512

IUPAC4-ethynylthian-4-ol
SMILESC#CC1(O)CCSCC1
InChIInChI=1S/C7H10OS/c1-2-7(8)3-5-9-6-4-7/h1,8H,3-6H2
InChIKeyUOJVNGHCLBETMY-UHFFFAOYSA-N
MW142.22 g/mol
LogP0.88
Rot. Bonds

About 4-ethynylthian-4-ol

4-ethynylthian-4-ol (PubChem CID 87082512) has the molecular formula C7H10OS and a molecular weight of 142.22 g/mol. Its IUPAC name is 4-ethynylthian-4-ol.

Molecular Properties

Compound Name4-ethynylthian-4-ol
PubChem CID87082512
Molecular FormulaC7H10OS
Molecular Weight142.22 g/mol
Exact Mass142.05
IUPAC Name4-ethynylthian-4-ol
SMILESC#CC1(O)CCSCC1
InChIInChI=1S/C7H10OS/c1-2-7(8)3-5-9-6-4-7/h1,8H,3-6H2
InChIKeyUOJVNGHCLBETMY-UHFFFAOYSA-N
XLogP0.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-ethynylthian-4-ol?
The IUPAC name of 4-ethynylthian-4-ol (CID 87082512) is 4-ethynylthian-4-ol.
What is the SMILES notation for 4-ethynylthian-4-ol?
The canonical SMILES for 4-ethynylthian-4-ol is C#CC1(O)CCSCC1.
What is the InChIKey of 4-ethynylthian-4-ol?
The InChIKey is UOJVNGHCLBETMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10OS/c1-2-7(8)3-5-9-6-4-7/h1,8H,3-6H2.
What are the key properties of 4-ethynylthian-4-ol?
4-ethynylthian-4-ol has a molecular weight of 142.22 g/mol, XLogP of 0.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynylthian-4-ol is sourced from PubChem (CID 87082512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).