(2,6-dimethyloxan-4-yl)methanethiol

C8H16OS — CID 143418567

IUPAC(2,6-dimethyloxan-4-yl)methanethiol
SMILESCC1CC(CS)CC(C)O1
InChIInChI=1S/C8H16OS/c1-6-3-8(5-10)4-7(2)9-6/h6-8,10H,3-5H2,1-2H3
InChIKeyXKCQAYBXBMWICH-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.12
Rot. Bonds1

About (2,6-dimethyloxan-4-yl)methanethiol

(2,6-dimethyloxan-4-yl)methanethiol (PubChem CID 143418567) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is (2,6-dimethyloxan-4-yl)methanethiol.

Molecular Properties

Compound Name(2,6-dimethyloxan-4-yl)methanethiol
PubChem CID143418567
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name(2,6-dimethyloxan-4-yl)methanethiol
SMILESCC1CC(CS)CC(C)O1
InChIInChI=1S/C8H16OS/c1-6-3-8(5-10)4-7(2)9-6/h6-8,10H,3-5H2,1-2H3
InChIKeyXKCQAYBXBMWICH-UHFFFAOYSA-N
XLogP2.12
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2,6-dimethyloxan-4-yl)methanethiol 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 (2,6-dimethyloxan-4-yl)methanethiol?
The IUPAC name of (2,6-dimethyloxan-4-yl)methanethiol (CID 143418567) is (2,6-dimethyloxan-4-yl)methanethiol.
What is the SMILES notation for (2,6-dimethyloxan-4-yl)methanethiol?
The canonical SMILES for (2,6-dimethyloxan-4-yl)methanethiol is CC1CC(CS)CC(C)O1.
What is the InChIKey of (2,6-dimethyloxan-4-yl)methanethiol?
The InChIKey is XKCQAYBXBMWICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-6-3-8(5-10)4-7(2)9-6/h6-8,10H,3-5H2,1-2H3.
What are the key properties of (2,6-dimethyloxan-4-yl)methanethiol?
(2,6-dimethyloxan-4-yl)methanethiol has a molecular weight of 160.28 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyloxan-4-yl)methanethiol is sourced from PubChem (CID 143418567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).