1-(thian-2-yl)pent-4-yn-1-ol

C10H16OS — CID 80621878

IUPAC1-(thian-2-yl)pent-4-yn-1-ol
SMILESC#CCCC(O)C1CCCCS1
InChIInChI=1S/C10H16OS/c1-2-3-6-9(11)10-7-4-5-8-12-10/h1,9-11H,3-8H2
InChIKeySJVGVZIWGVRYPL-UHFFFAOYSA-N
MW184.30 g/mol
LogP2.05
Rot. Bonds3

About 1-(thian-2-yl)pent-4-yn-1-ol

1-(thian-2-yl)pent-4-yn-1-ol (PubChem CID 80621878) has the molecular formula C10H16OS and a molecular weight of 184.30 g/mol. Its IUPAC name is 1-(thian-2-yl)pent-4-yn-1-ol.

Molecular Properties

Compound Name1-(thian-2-yl)pent-4-yn-1-ol
PubChem CID80621878
Molecular FormulaC10H16OS
Molecular Weight184.30 g/mol
Exact Mass184.09
IUPAC Name1-(thian-2-yl)pent-4-yn-1-ol
SMILESC#CCCC(O)C1CCCCS1
InChIInChI=1S/C10H16OS/c1-2-3-6-9(11)10-7-4-5-8-12-10/h1,9-11H,3-8H2
InChIKeySJVGVZIWGVRYPL-UHFFFAOYSA-N
XLogP2.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 52.05
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 1-(thian-2-yl)pent-4-yn-1-ol?
The IUPAC name of 1-(thian-2-yl)pent-4-yn-1-ol (CID 80621878) is 1-(thian-2-yl)pent-4-yn-1-ol.
What is the SMILES notation for 1-(thian-2-yl)pent-4-yn-1-ol?
The canonical SMILES for 1-(thian-2-yl)pent-4-yn-1-ol is C#CCCC(O)C1CCCCS1.
What is the InChIKey of 1-(thian-2-yl)pent-4-yn-1-ol?
The InChIKey is SJVGVZIWGVRYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OS/c1-2-3-6-9(11)10-7-4-5-8-12-10/h1,9-11H,3-8H2.
What are the key properties of 1-(thian-2-yl)pent-4-yn-1-ol?
1-(thian-2-yl)pent-4-yn-1-ol has a molecular weight of 184.30 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-2-yl)pent-4-yn-1-ol is sourced from PubChem (CID 80621878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).