1-(4H-thiopyran-2-yl)butan-2-ol

C9H14OS — CID 143415176

IUPAC1-(4H-thiopyran-2-yl)butan-2-ol
SMILESCCC(O)CC1=CCC=CS1
InChIInChI=1S/C9H14OS/c1-2-8(10)7-9-5-3-4-6-11-9/h4-6,8,10H,2-3,7H2,1H3
InChIKeyVHKNTXYAGWOBNK-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.68
Rot. Bonds3

About 1-(4H-thiopyran-2-yl)butan-2-ol

1-(4H-thiopyran-2-yl)butan-2-ol (PubChem CID 143415176) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 1-(4H-thiopyran-2-yl)butan-2-ol.

Molecular Properties

Compound Name1-(4H-thiopyran-2-yl)butan-2-ol
PubChem CID143415176
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name1-(4H-thiopyran-2-yl)butan-2-ol
SMILESCCC(O)CC1=CCC=CS1
InChIInChI=1S/C9H14OS/c1-2-8(10)7-9-5-3-4-6-11-9/h4-6,8,10H,2-3,7H2,1H3
InChIKeyVHKNTXYAGWOBNK-UHFFFAOYSA-N
XLogP2.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(4H-thiopyran-2-yl)butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4H-thiopyran-2-yl)butan-2-ol?
The IUPAC name of 1-(4H-thiopyran-2-yl)butan-2-ol (CID 143415176) is 1-(4H-thiopyran-2-yl)butan-2-ol.
What is the SMILES notation for 1-(4H-thiopyran-2-yl)butan-2-ol?
The canonical SMILES for 1-(4H-thiopyran-2-yl)butan-2-ol is CCC(O)CC1=CCC=CS1.
What is the InChIKey of 1-(4H-thiopyran-2-yl)butan-2-ol?
The InChIKey is VHKNTXYAGWOBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-2-8(10)7-9-5-3-4-6-11-9/h4-6,8,10H,2-3,7H2,1H3.
What are the key properties of 1-(4H-thiopyran-2-yl)butan-2-ol?
1-(4H-thiopyran-2-yl)butan-2-ol has a molecular weight of 170.28 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4H-thiopyran-2-yl)butan-2-ol is sourced from PubChem (CID 143415176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).