4-methylthiane 1-oxide;hydrate

C6H14O2S — CID 144515391

IUPAC4-methylthiane 1-oxide;hydrate
SMILESCC1CCS(=O)CC1.O
InChIInChI=1S/C6H12OS.H2O/c1-6-2-4-8(7)5-3-6;/h6H,2-5H2,1H3;1H2
InChIKeyCHLQEWCITQUUKY-UHFFFAOYSA-N
MW150.24 g/mol
LogP0.34
Rot. Bonds

About 4-methylthiane 1-oxide;hydrate

4-methylthiane 1-oxide;hydrate (PubChem CID 144515391) has the molecular formula C6H14O2S and a molecular weight of 150.24 g/mol. Its IUPAC name is 4-methylthiane 1-oxide;hydrate.

Molecular Properties

Compound Name4-methylthiane 1-oxide;hydrate
PubChem CID144515391
Molecular FormulaC6H14O2S
Molecular Weight150.24 g/mol
Exact Mass150.07
IUPAC Name4-methylthiane 1-oxide;hydrate
SMILESCC1CCS(=O)CC1.O
InChIInChI=1S/C6H12OS.H2O/c1-6-2-4-8(7)5-3-6;/h6H,2-5H2,1H3;1H2
InChIKeyCHLQEWCITQUUKY-UHFFFAOYSA-N
XLogP0.34
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.24
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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bis(1,4-dimethylcyclohexane);methane
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4-tert-butylthiane 1-oxide;3-tert-butylthietane 1-oxide;3-tert-butylthiolane 1-oxide
CID 161351833
1-cyclopropylimino-4-methylthiane;ethane
CID 164564286
ethane;methylcyclohexane;dihydrate
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Frequently Asked Questions

What is the IUPAC name of 4-methylthiane 1-oxide;hydrate?
The IUPAC name of 4-methylthiane 1-oxide;hydrate (CID 144515391) is 4-methylthiane 1-oxide;hydrate.
What is the SMILES notation for 4-methylthiane 1-oxide;hydrate?
The canonical SMILES for 4-methylthiane 1-oxide;hydrate is CC1CCS(=O)CC1.O.
What is the InChIKey of 4-methylthiane 1-oxide;hydrate?
The InChIKey is CHLQEWCITQUUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS.H2O/c1-6-2-4-8(7)5-3-6;/h6H,2-5H2,1H3;1H2.
What are the key properties of 4-methylthiane 1-oxide;hydrate?
4-methylthiane 1-oxide;hydrate has a molecular weight of 150.24 g/mol, XLogP of 0.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylthiane 1-oxide;hydrate is sourced from PubChem (CID 144515391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).