4-methyl-1,3,2-dioxathiolane 2-oxide

C3H6O3S — CID 15117

IUPAC4-methyl-1,3,2-dioxathiolane 2-oxide
SMILESCC1COS(=O)O1
InChIInChI=1S/C3H6O3S/c1-3-2-5-7(4)6-3/h3H,2H2,1H3
InChIKeySJHAYVFVKRXMKG-UHFFFAOYSA-N
MW122.14 g/mol
LogP0.00
Rot. Bonds

About 4-methyl-1,3,2-dioxathiolane 2-oxide

4-methyl-1,3,2-dioxathiolane 2-oxide (PubChem CID 15117) has the molecular formula C3H6O3S and a molecular weight of 122.14 g/mol. Its IUPAC name is 4-methyl-1,3,2-dioxathiolane 2-oxide.

Molecular Properties

Compound Name4-methyl-1,3,2-dioxathiolane 2-oxide
PubChem CID15117
Molecular FormulaC3H6O3S
Molecular Weight122.14 g/mol
Exact Mass122.00
IUPAC Name4-methyl-1,3,2-dioxathiolane 2-oxide
SMILESCC1COS(=O)O1
InChIInChI=1S/C3H6O3S/c1-3-2-5-7(4)6-3/h3H,2H2,1H3
InChIKeySJHAYVFVKRXMKG-UHFFFAOYSA-N
XLogP0.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.14
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methyl-1,3,2-dioxathiolane 2,2-Dioxide
CID 9964107
4,5-Dimethyl-1,3,2-dioxathiolane 2-oxide
CID 97910
(4R)-4-Methyl-1,3,2-dioxathiolane 2,2-dioxide
CID 59377073
4-(Fluoromethyl)-1,3,2lambda~4~-dioxathiolan-2-one
CID 13779203
cis-4,5-Dimethyl-1,3,2-dioxathiolane 2-oxide
CID 6994234
(4S,5S)-4,5-dimethyl-1,3,2-dioxathiolane 2-oxide
CID 6994236
trans-4,5-Dimethyl-1,3,2-dioxathiolane 2-oxide
CID 6994235
4-Fluoro-5-methyl-1,3,2-dioxathiolane 2-oxide
CID 118148723
(4S)-Methyl-[1,3,2]dioxathiolane 2,2-dioxide
CID 10942500
(4R)-4-methyl-1,3,2-dioxathiolane 2-oxide
CID 131107979
(2S,4R)-4-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide
CID 95241659
(2S,4S)-4-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide
CID 95241660

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,3,2-dioxathiolane 2-oxide?
The IUPAC name of 4-methyl-1,3,2-dioxathiolane 2-oxide (CID 15117) is 4-methyl-1,3,2-dioxathiolane 2-oxide.
What is the SMILES notation for 4-methyl-1,3,2-dioxathiolane 2-oxide?
The canonical SMILES for 4-methyl-1,3,2-dioxathiolane 2-oxide is CC1COS(=O)O1.
What is the InChIKey of 4-methyl-1,3,2-dioxathiolane 2-oxide?
The InChIKey is SJHAYVFVKRXMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O3S/c1-3-2-5-7(4)6-3/h3H,2H2,1H3.
What are the key properties of 4-methyl-1,3,2-dioxathiolane 2-oxide?
4-methyl-1,3,2-dioxathiolane 2-oxide has a molecular weight of 122.14 g/mol, XLogP of 0.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,3,2-dioxathiolane 2-oxide is sourced from PubChem (CID 15117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).