4-(hydroxymethyl)-4-methylthiolan-2-one

C6H10O2S — CID 68860382

IUPAC4-(hydroxymethyl)-4-methylthiolan-2-one
SMILESCC1(CO)CSC(=O)C1
InChIInChI=1S/C6H10O2S/c1-6(3-7)2-5(8)9-4-6/h7H,2-4H2,1H3
InChIKeyKAVDFCZZWXANLU-UHFFFAOYSA-N
MW146.21 g/mol
LogP0.65
Rot. Bonds1

About 4-(hydroxymethyl)-4-methylthiolan-2-one

4-(hydroxymethyl)-4-methylthiolan-2-one (PubChem CID 68860382) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 4-(hydroxymethyl)-4-methylthiolan-2-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-4-methylthiolan-2-one
PubChem CID68860382
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name4-(hydroxymethyl)-4-methylthiolan-2-one
SMILESCC1(CO)CSC(=O)C1
InChIInChI=1S/C6H10O2S/c1-6(3-7)2-5(8)9-4-6/h7H,2-4H2,1H3
InChIKeyKAVDFCZZWXANLU-UHFFFAOYSA-N
XLogP0.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-4-methylthiolan-2-one?
The IUPAC name of 4-(hydroxymethyl)-4-methylthiolan-2-one (CID 68860382) is 4-(hydroxymethyl)-4-methylthiolan-2-one.
What is the SMILES notation for 4-(hydroxymethyl)-4-methylthiolan-2-one?
The canonical SMILES for 4-(hydroxymethyl)-4-methylthiolan-2-one is CC1(CO)CSC(=O)C1.
What is the InChIKey of 4-(hydroxymethyl)-4-methylthiolan-2-one?
The InChIKey is KAVDFCZZWXANLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-6(3-7)2-5(8)9-4-6/h7H,2-4H2,1H3.
What are the key properties of 4-(hydroxymethyl)-4-methylthiolan-2-one?
4-(hydroxymethyl)-4-methylthiolan-2-one has a molecular weight of 146.21 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-4-methylthiolan-2-one is sourced from PubChem (CID 68860382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).