(2S,3S)-2,3-diethyl-6-methyl-3,6-dihydro-2H-pyran;(4S,5S)-4,5-diethyl-2-methylthiane

C20H38OS — CID 159531790

IUPAC(2S,3S)-2,3-diethyl-6-methyl-3,6-dihydro-2H-pyran;(4S,5S)-4,5-diethyl-2-methylthiane
SMILESCC[C@@H]1CSC(C)C[C@@H]1CC.CC[C@H]1C=CC(C)O[C@H]1CC
InChIInChI=1S/C10H18O.C10H20S/c1-4-9-7-6-8(3)11-10(9)5-2;1-4-9-6-8(3)11-7-10(9)5-2/h6-10H,4-5H2,1-3H3;8-10H,4-7H2,1-3H3/t8?,9-,10-;8?,9-,10+/m00/s1
InChIKeyMDBYXOAVSZOOMR-VKVQWRFBSA-N
MW326.59 g/mol
LogP6.33
Rot. Bonds4

About (2S,3S)-2,3-diethyl-6-methyl-3,6-dihydro-2H-pyran;(4S,5S)-4,5-diethyl-2-methylthiane

(2S,3S)-2,3-diethyl-6-methyl-3,6-dihydro-2H-pyran;(4S,5S)-4,5-diethyl-2-methylthiane (PubChem CID 159531790) has the molecular formula C20H38OS and a molecular weight of 326.59 g/mol. Its IUPAC name is (2S,3S)-2,3-diethyl-6-methyl-3,6-dihydro-2H-pyran;(4S,5S)-4,5-diethyl-2-methylthiane.

Molecular Properties

Compound Name(2S,3S)-2,3-diethyl-6-methyl-3,6-dihydro-2H-pyran;(4S,5S)-4,5-diethyl-2-methylthiane
PubChem CID159531790
Molecular FormulaC20H38OS
Molecular Weight326.59 g/mol
Exact Mass326.26
IUPAC Name(2S,3S)-2,3-diethyl-6-methyl-3,6-dihydro-2H-pyran;(4S,5S)-4,5-diethyl-2-methylthiane
SMILESCC[C@@H]1CSC(C)C[C@@H]1CC.CC[C@H]1C=CC(C)O[C@H]1CC
InChIInChI=1S/C10H18O.C10H20S/c1-4-9-7-6-8(3)11-10(9)5-2;1-4-9-6-8(3)11-7-10(9)5-2/h6-10H,4-5H2,1-3H3;8-10H,4-7H2,1-3H3/t8?,9-,10-;8?,9-,10+/m00/s1
InChIKeyMDBYXOAVSZOOMR-VKVQWRFBSA-N
XLogP6.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.59
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(7Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene
CID 176871476
4-Methyl-1-oxa-9-thiaspiro[5.5]undec-3-ene
CID 102531155

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-diethyl-6-methyl-3,6-dihydro-2H-pyran;(4S,5S)-4,5-diethyl-2-methylthiane?
The IUPAC name of (2S,3S)-2,3-diethyl-6-methyl-3,6-dihydro-2H-pyran;(4S,5S)-4,5-diethyl-2-methylthiane (CID 159531790) is (2S,3S)-2,3-diethyl-6-methyl-3,6-dihydro-2H-pyran;(4S,5S)-4,5-diethyl-2-methylthiane.
What is the SMILES notation for (2S,3S)-2,3-diethyl-6-methyl-3,6-dihydro-2H-pyran;(4S,5S)-4,5-diethyl-2-methylthiane?
The canonical SMILES for (2S,3S)-2,3-diethyl-6-methyl-3,6-dihydro-2H-pyran;(4S,5S)-4,5-diethyl-2-methylthiane is CC[C@@H]1CSC(C)C[C@@H]1CC.CC[C@H]1C=CC(C)O[C@H]1CC.
What is the InChIKey of (2S,3S)-2,3-diethyl-6-methyl-3,6-dihydro-2H-pyran;(4S,5S)-4,5-diethyl-2-methylthiane?
The InChIKey is MDBYXOAVSZOOMR-VKVQWRFBSA-N. The full InChI is InChI=1S/C10H18O.C10H20S/c1-4-9-7-6-8(3)11-10(9)5-2;1-4-9-6-8(3)11-7-10(9)5-2/h6-10H,4-5H2,1-3H3;8-10H,4-7H2,1-3H3/t8?,9-,10-;8?,9-,10+/m00/s1.
What are the key properties of (2S,3S)-2,3-diethyl-6-methyl-3,6-dihydro-2H-pyran;(4S,5S)-4,5-diethyl-2-methylthiane?
(2S,3S)-2,3-diethyl-6-methyl-3,6-dihydro-2H-pyran;(4S,5S)-4,5-diethyl-2-methylthiane has a molecular weight of 326.59 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-diethyl-6-methyl-3,6-dihydro-2H-pyran;(4S,5S)-4,5-diethyl-2-methylthiane is sourced from PubChem (CID 159531790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).