(2S)-2-methyl-3-(3-methylpentan-3-yl)-2H-thiopyran

C12H20S — CID 130224630

IUPAC(2S)-2-methyl-3-(3-methylpentan-3-yl)-2H-thiopyran
SMILESCCC(C)(CC)C1=CC=CS[C@H]1C
InChIInChI=1S/C12H20S/c1-5-12(4,6-2)11-8-7-9-13-10(11)3/h7-10H,5-6H2,1-4H3/t10-/m0/s1
InChIKeyNKHGLJNSDNYSLS-JTQLQIEISA-N
MW196.36 g/mol
LogP4.39
Rot. Bonds3

About (2S)-2-methyl-3-(3-methylpentan-3-yl)-2H-thiopyran

(2S)-2-methyl-3-(3-methylpentan-3-yl)-2H-thiopyran (PubChem CID 130224630) has the molecular formula C12H20S and a molecular weight of 196.36 g/mol. Its IUPAC name is (2S)-2-methyl-3-(3-methylpentan-3-yl)-2H-thiopyran.

Molecular Properties

Compound Name(2S)-2-methyl-3-(3-methylpentan-3-yl)-2H-thiopyran
PubChem CID130224630
Molecular FormulaC12H20S
Molecular Weight196.36 g/mol
Exact Mass196.13
IUPAC Name(2S)-2-methyl-3-(3-methylpentan-3-yl)-2H-thiopyran
SMILESCCC(C)(CC)C1=CC=CS[C@H]1C
InChIInChI=1S/C12H20S/c1-5-12(4,6-2)11-8-7-9-13-10(11)3/h7-10H,5-6H2,1-4H3/t10-/m0/s1
InChIKeyNKHGLJNSDNYSLS-JTQLQIEISA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.36
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2S)-2-methyl-3-(3-methylpentan-3-yl)-2H-thiopyran 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 (2S)-2-methyl-3-(3-methylpentan-3-yl)-2H-thiopyran?
The IUPAC name of (2S)-2-methyl-3-(3-methylpentan-3-yl)-2H-thiopyran (CID 130224630) is (2S)-2-methyl-3-(3-methylpentan-3-yl)-2H-thiopyran.
What is the SMILES notation for (2S)-2-methyl-3-(3-methylpentan-3-yl)-2H-thiopyran?
The canonical SMILES for (2S)-2-methyl-3-(3-methylpentan-3-yl)-2H-thiopyran is CCC(C)(CC)C1=CC=CS[C@H]1C.
What is the InChIKey of (2S)-2-methyl-3-(3-methylpentan-3-yl)-2H-thiopyran?
The InChIKey is NKHGLJNSDNYSLS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20S/c1-5-12(4,6-2)11-8-7-9-13-10(11)3/h7-10H,5-6H2,1-4H3/t10-/m0/s1.
What are the key properties of (2S)-2-methyl-3-(3-methylpentan-3-yl)-2H-thiopyran?
(2S)-2-methyl-3-(3-methylpentan-3-yl)-2H-thiopyran has a molecular weight of 196.36 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-(3-methylpentan-3-yl)-2H-thiopyran is sourced from PubChem (CID 130224630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).