(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol

C6H10O3S — CID 164597150

IUPAC(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol
SMILESCC1=CCS(=O)(=O)C1CO
InChIInChI=1S/C6H10O3S/c1-5-2-3-10(8,9)6(5)4-7/h2,6-7H,3-4H2,1H3
InChIKeyMJRCTYYJINVDGK-UHFFFAOYSA-N
MW162.21 g/mol
LogP-0.28
Rot. Bonds1

About (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol

(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol (PubChem CID 164597150) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol.

Molecular Properties

Compound Name(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol
PubChem CID164597150
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol
SMILESCC1=CCS(=O)(=O)C1CO
InChIInChI=1S/C6H10O3S/c1-5-2-3-10(8,9)6(5)4-7/h2,6-7H,3-4H2,1H3
InChIKeyMJRCTYYJINVDGK-UHFFFAOYSA-N
XLogP-0.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol?
The IUPAC name of (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol (CID 164597150) is (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol.
What is the SMILES notation for (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol?
The canonical SMILES for (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol is CC1=CCS(=O)(=O)C1CO.
What is the InChIKey of (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol?
The InChIKey is MJRCTYYJINVDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-5-2-3-10(8,9)6(5)4-7/h2,6-7H,3-4H2,1H3.
What are the key properties of (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol?
(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol has a molecular weight of 162.21 g/mol, XLogP of -0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol is sourced from PubChem (CID 164597150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).